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S1

Solvent-induced syntheses of 2D/3D [AgSCN]n-based supramolecular

isomers with unusual topologies: structural, theoretical and nonlinear

optical studies

Jianghua Li,a Suci Meng,a Yinglin Song,b Jinfang Zhang,a Zhipeng Huang,a Huajian Zhao,c

Hongyang Wei,c Wenjiang Huang,c Marie P. Cifuentes,d Mark G. Humphreyd and Chi

Zhang*a,c,d

a Functional Molecular Materials Research Center, Scientific Research Academy, School of Chemistry

and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China b School of Physical Science and Technology, Suzhou University, Suzhou 215006, P. R. China

c Functional Molecular Materials Research Center, School of Chemical Engineering, Nanjing

University of Science and Technology, Nanjing 210094, P. R. China d Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia

Supporting Information

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S2

Supplementary Index

1. Figure S1. The Ag···Ag bonds of CP

2..........................................................S3

2. Figure S2. Experimental XRPD and simulated patterns for 1-3...............S4

3. CP 1 B3LYP/LanL2DZ+6-31G* TD-PCM (150 states) in DMF…….…...S5

4. CP 2 B3LYP/LanL2DZ+6-31G* TD-PCM (150 states) in DMF……......S77

5. CP 3 B3LYP/LanL2DZ+6-31G* TD-PCM (50 states) in DMF………..S161

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S3

1. The Ag···Ag bonds in 2

Figure S1. The Ag···Ag bonds (3.435(8) Å) were highlighted in turquoise for ball-and-stick diagram of CP 2. Atom color codes: Ag red, S yellow, N blue and C gray.

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S4

2. XRPD Patterns X-ray powder diffraction (XRPD) has been used to check the phase purity of the bulk samples in the solid state. For CPs 1-3, the measured XRD patterns closely match the simulated patterns generated from the results of single-crystal diffraction data, indicative of pure products.

10 20 30 40

Inte

nsity

(a.u

.)

2θ(deg)

Experimented

Simulated

1

10 20 30 40

Inte

nsity

(a.u

.)

2θ(deg)

Experimented

Simulated

2

10 20 30 40

Inte

nsity

(a.u

.)

2θ(deg)

Experimented

Simulated

3

Figure S2. Experimental XRPD and simulated patterns for 1-3

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S5

2. CP 1 B3LYP/LanL2DZ+6-31G* TD-PCM (150 states) in DMF

(dielectric constant = 36.71)

Excitation energies and oscillator strengths:

Excited State 1: Singlet-A 4.8311 eV 256.64 nm f=0.0056

213 ->216 0.15292

213 ->217 -0.22557

215 ->216 0.60803

215 ->217 -0.16274

Excited State 2: Singlet-A 4.8394 eV 256.20 nm f=0.0025

212 ->216 0.14770

212 ->217 -0.19967

214 ->216 0.63885

Excited State 3: Singlet-A 4.8942 eV 253.33 nm f=0.0409

213 ->216 0.48851

213 ->217 0.19748

215 ->216 -0.15073

215 ->217 -0.39352

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S6

Excited State 4: Singlet-A 4.9265 eV 251.67 nm f=0.1437

212 ->216 -0.42613

214 ->217 0.52907

Excited State 5: Singlet-A 5.1189 eV 242.21 nm f=0.0036

207 ->216 -0.24633

211 ->216 -0.30131

211 ->217 0.12446

213 ->217 0.42539

215 ->216 0.19610

215 ->217 0.20948

Excited State 6: Singlet-A 5.1275 eV 241.80 nm f=0.0003

207 ->217 -0.14113

211 ->216 0.13255

211 ->217 -0.15256

213 ->216 0.38495

215 ->217 0.44127

215 ->219 -0.14191

Excited State 7: Singlet-A 5.1893 eV 238.92 nm f=0.0212

206 ->216 -0.22560

212 ->216 0.38893

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S7

212 ->217 0.37990

214 ->217 0.32175

214 ->220 0.10913

Excited State 8: Singlet-A 5.2279 eV 237.16 nm f=0.0224

206 ->216 0.34537

206 ->217 -0.25579

212 ->216 0.29312

212 ->217 -0.29993

214 ->216 -0.14343

214 ->217 0.22328

214 ->219 -0.20442

Excited State 9: Singlet-A 5.2499 eV 236.17 nm f=0.0069

205 ->216 -0.16269

207 ->217 -0.20410

211 ->216 0.34143

211 ->217 -0.26637

213 ->216 -0.21438

213 ->217 0.32411

213 ->219 -0.13159

215 ->216 0.15269

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S8

Excited State 10: Singlet-A 5.3115 eV 233.42 nm f=0.0128

203 ->216 -0.20166

203 ->217 -0.17184

205 ->216 0.22400

205 ->217 0.20991

207 ->216 0.26454

207 ->217 0.21487

211 ->216 0.12560

211 ->217 0.10235

213 ->217 0.23323

213 ->220 0.11322

215 ->219 0.20428

Excited State 11: Singlet-A 5.3353 eV 232.38 nm f=0.0150

206 ->216 0.35835

206 ->217 -0.30716

212 ->216 -0.11390

212 ->217 0.40000

212 ->219 -0.12053

214 ->216 0.19810

214 ->217 -0.12117

Excited State 12: Singlet-A 5.3979 eV 229.69 nm f=0.0001

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S9

203 ->216 0.13765

207 ->216 -0.22255

208 ->216 0.12744

211 ->216 0.18734

212 ->218 0.13565

213 ->217 -0.10179

213 ->219 0.10422

214 ->218 0.44706

214 ->224 -0.11214

215 ->219 0.18336

Excited State 13: Singlet-A 5.4003 eV 229.59 nm f=0.0008

210 ->216 0.64614

210 ->217 -0.22029

215 ->218 -0.12981

Excited State 14: Singlet-A 5.4062 eV 229.34 nm f=0.0002

207 ->216 0.24933

207 ->217 -0.12124

208 ->216 -0.14376

211 ->216 -0.26844

212 ->218 0.10406

213 ->219 -0.12801

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S10

214 ->218 0.42449

215 ->219 -0.19983

Excited State 15: Singlet-A 5.4302 eV 228.32 nm f=0.0043

205 ->216 -0.25383

207 ->216 0.14324

207 ->217 -0.14453

208 ->216 -0.33676

211 ->216 -0.12454

211 ->217 0.12131

213 ->217 -0.11795

213 ->219 0.14102

213 ->220 0.10494

215 ->219 0.34589

Excited State 16: Singlet-A 5.4514 eV 227.43 nm f=0.0075

206 ->216 0.11428

209 ->216 0.28986

209 ->217 0.12822

212 ->216 0.10349

212 ->219 0.13084

214 ->219 0.34131

215 ->218 0.39869

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S11

Excited State 17: Singlet-A 5.4642 eV 226.90 nm f=0.0044

200 ->216 -0.14313

203 ->216 0.22271

205 ->216 -0.12957

207 ->216 0.29960

208 ->216 0.38239

208 ->217 0.22479

211 ->216 -0.19076

215 ->219 0.14807

Excited State 18: Singlet-A 5.4681 eV 226.74 nm f=0.0114

209 ->216 0.55379

209 ->217 0.23650

214 ->219 -0.23209

215 ->218 -0.13436

Excited State 19: Singlet-A 5.5015 eV 225.37 nm f=0.0136

200 ->216 -0.13893

203 ->216 0.17641

213 ->216 -0.11488

213 ->219 0.32510

213 ->221 -0.17934

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S12

215 ->219 -0.19374

215 ->220 0.41535

215 ->221 0.10143

Excited State 20: Singlet-A 5.5117 eV 224.95 nm f=0.0561

206 ->216 -0.11306

210 ->216 0.10159

212 ->219 -0.12760

212 ->220 -0.11774

213 ->218 0.10789

213 ->222 -0.11292

214 ->219 -0.35647

215 ->218 0.48253

Excited State 21: Singlet-A 5.5141 eV 224.85 nm f=0.0010

200 ->216 -0.21073

203 ->216 0.31726

203 ->217 -0.20400

205 ->216 0.12459

205 ->217 0.17111

208 ->216 -0.29634

208 ->217 -0.17109

211 ->217 -0.13483

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S13

211 ->219 -0.13300

213 ->219 -0.15609

215 ->217 0.10182

215 ->220 -0.10742

Excited State 22: Singlet-A 5.5628 eV 222.88 nm f=0.0362

206 ->216 0.13959

206 ->217 0.14453

212 ->219 0.28652

212 ->221 -0.12031

213 ->218 0.20993

214 ->220 0.44160

214 ->221 0.22538

Excited State 23: Singlet-A 5.5667 eV 222.73 nm f=0.0078

200 ->217 -0.18681

200 ->219 0.10160

203 ->216 0.11796

203 ->217 0.13380

205 ->216 0.28137

207 ->217 -0.10458

207 ->219 0.10482

211 ->219 0.13314

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S14

212 ->218 -0.10981

213 ->220 0.26739

213 ->221 0.16407

215 ->217 -0.12264

215 ->219 0.13324

215 ->220 0.11884

215 ->221 -0.22959

Excited State 24: Singlet-A 5.5736 eV 222.45 nm f=0.0028

202 ->216 0.16501

202 ->217 -0.10406

204 ->216 0.61537

213 ->218 0.21081

Excited State 25: Singlet-A 5.5804 eV 222.18 nm f=0.0249

204 ->216 -0.22219

213 ->218 0.53501

214 ->219 0.12957

214 ->220 -0.18513

215 ->222 -0.16169

Excited State 26: Singlet-A 5.5807 eV 222.17 nm f=0.0003

203 ->216 0.28356

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S15

211 ->216 0.22661

211 ->217 0.48496

211 ->219 0.10115

211 ->220 0.12420

213 ->219 -0.12696

215 ->219 -0.17565

Excited State 27: Singlet-A 5.5969 eV 221.52 nm f=0.0144

200 ->216 0.13640

203 ->216 0.19250

203 ->217 0.10486

205 ->216 0.32127

207 ->216 0.11655

213 ->219 0.21372

213 ->220 -0.25991

215 ->219 0.17345

215 ->220 -0.25959

215 ->221 0.15924

Excited State 28: Singlet-A 5.6122 eV 220.92 nm f=0.0005

210 ->216 0.22057

210 ->217 0.64382

210 ->220 0.10783

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S16

Excited State 29: Singlet-A 5.6143 eV 220.84 nm f=0.0221

205 ->216 0.10839

212 ->218 0.52658

213 ->220 0.12570

214 ->218 -0.15441

214 ->222 -0.25713

215 ->220 0.16011

Excited State 30: Singlet-A 5.6377 eV 219.92 nm f=0.0002

200 ->216 -0.26365

201 ->217 0.10095

203 ->216 -0.15558

205 ->217 0.30446

207 ->216 -0.16312

207 ->217 -0.27466

208 ->217 0.21321

211 ->217 0.18280

212 ->218 0.15102

213 ->219 0.10515

215 ->219 0.10641

Excited State 31: Singlet-A 5.6604 eV 219.04 nm f=0.0035

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S17

206 ->216 0.30474

206 ->217 0.45792

206 ->219 0.17029

206 ->220 0.12678

212 ->216 0.10574

212 ->217 0.11382

214 ->219 -0.14489

214 ->220 -0.17068

214 ->221 -0.14860

Excited State 32: Singlet-A 5.6628 eV 218.95 nm f=0.0049

205 ->216 -0.17486

207 ->217 0.29272

208 ->216 -0.13818

211 ->219 0.13531

212 ->218 0.13134

213 ->217 0.11329

213 ->219 0.24637

213 ->221 0.23859

215 ->219 -0.10327

215 ->220 -0.18356

215 ->221 -0.15173

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S18

Excited State 33: Singlet-A 5.6763 eV 218.43 nm f=0.0287

212 ->219 0.13200

212 ->220 -0.35930

213 ->218 -0.16618

214 ->220 -0.24627

214 ->221 0.41166

Excited State 34: Singlet-A 5.6838 eV 218.14 nm f=0.0009

202 ->216 -0.14773

204 ->217 0.14624

209 ->216 -0.25903

209 ->217 0.59988

209 ->219 -0.11638

Excited State 35: Singlet-A 5.6977 eV 217.60 nm f=0.0015

202 ->216 -0.43551

204 ->216 0.13873

204 ->217 0.44649

208 ->217 0.10195

209 ->217 -0.20401

Excited State 36: Singlet-A 5.6986 eV 217.57 nm f=0.0010

200 ->216 0.15873

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S19

203 ->217 -0.12019

207 ->216 -0.12251

207 ->217 0.12257

207 ->219 -0.11454

208 ->216 -0.18763

208 ->217 0.52583

211 ->219 -0.11034

Excited State 37: Singlet-A 5.7093 eV 217.16 nm f=0.0000

200 ->216 -0.10686

201 ->216 -0.23355

203 ->217 0.28069

205 ->217 0.17860

207 ->217 0.24535

208 ->216 -0.10077

208 ->217 0.12969

211 ->219 0.11424

213 ->219 -0.19794

213 ->221 -0.18707

215 ->221 0.16197

Excited State 38: Singlet-A 5.7255 eV 216.55 nm f=0.0004

200 ->217 -0.13090

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S20

201 ->216 0.32655

203 ->217 -0.27663

205 ->217 -0.18609

206 ->218 -0.13563

211 ->219 0.15998

213 ->219 -0.12639

213 ->221 -0.11558

215 ->221 0.10679

Excited State 39: Singlet-A 5.7470 eV 215.74 nm f=0.0003

200 ->216 -0.12148

200 ->217 -0.14402

201 ->216 0.16578

205 ->216 -0.14290

206 ->218 0.27925

206 ->222 -0.15503

206 ->226 -0.18580

207 ->217 0.13878

212 ->222 -0.20511

212 ->224 0.12084

212 ->226 -0.15958

213 ->219 -0.10566

213 ->221 -0.11225

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S21

214 ->224 0.14842

214 ->226 -0.12467

215 ->219 0.10617

Excited State 40: Singlet-A 5.7780 eV 214.58 nm f=0.0004

206 ->217 -0.11685

212 ->219 0.47397

212 ->220 -0.16822

212 ->221 0.16565

214 ->219 -0.13306

214 ->220 -0.10400

214 ->221 -0.27069

214 ->223 -0.10309

Excited State 41: Singlet-A 5.7865 eV 214.26 nm f=0.0008

200 ->216 0.31725

201 ->216 0.31151

201 ->217 0.15003

203 ->216 0.17183

203 ->217 0.15758

205 ->216 -0.19379

205 ->217 0.31061

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S22

Excited State 42: Singlet-A 5.7989 eV 213.81 nm f=0.0016

202 ->216 0.42275

202 ->217 0.27900

204 ->217 0.44584

Excited State 43: Singlet-A 5.8090 eV 213.43 nm f=0.0023

200 ->216 -0.26451

201 ->216 0.19225

201 ->217 0.12346

203 ->217 0.28608

205 ->217 -0.24178

206 ->218 -0.11796

207 ->216 0.16130

211 ->216 0.11123

211 ->219 -0.16963

211 ->220 -0.12144

213 ->220 -0.11726

Excited State 44: Singlet-A 5.8225 eV 212.94 nm f=0.0810

199 ->216 0.11325

199 ->217 0.11229

206 ->216 0.11993

206 ->217 0.12402

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S23

206 ->219 -0.25976

206 ->220 -0.15024

206 ->227 0.11394

207 ->218 0.12768

211 ->218 0.29724

211 ->222 -0.14566

211 ->226 -0.12161

212 ->220 -0.11163

212 ->227 0.10683

213 ->222 -0.12558

214 ->219 0.10327

214 ->220 0.17489

214 ->223 -0.13535

215 ->222 -0.10813

Excited State 45: Singlet-A 5.8586 eV 211.63 nm f=0.0002

200 ->217 0.21874

200 ->219 -0.12143

201 ->216 0.22409

201 ->217 0.14443

203 ->217 0.24905

207 ->217 -0.12511

213 ->219 0.10762

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S24

213 ->220 0.27708

215 ->219 -0.18351

215 ->220 -0.16284

215 ->221 0.14530

215 ->223 0.15302

Excited State 46: Singlet-A 5.8722 eV 211.14 nm f=0.0222

203 ->221 -0.11627

205 ->221 0.13312

207 ->221 0.15577

211 ->219 -0.16826

211 ->220 -0.10118

213 ->219 0.22679

213 ->220 0.31855

213 ->221 -0.19991

215 ->220 -0.20551

215 ->221 -0.15555

Excited State 47: Singlet-A 5.8850 eV 210.68 nm f=0.0077

198 ->216 -0.13470

198 ->217 0.13746

199 ->216 0.51706

199 ->217 0.25398

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S25

202 ->216 0.10031

212 ->221 0.12712

Excited State 48: Singlet-A 5.9162 eV 209.57 nm f=0.0252

198 ->216 -0.10233

200 ->218 -0.12401

202 ->217 -0.13940

206 ->219 -0.24229

206 ->220 -0.14460

208 ->218 0.10075

212 ->217 0.14250

212 ->220 0.23961

214 ->219 -0.19327

214 ->220 -0.12549

214 ->223 0.32961

Excited State 49: Singlet-A 5.9207 eV 209.41 nm f=0.0085

200 ->217 -0.23137

207 ->221 -0.11516

211 ->220 -0.15872

213 ->220 0.22958

213 ->221 0.12147

215 ->221 0.46538

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S26

Excited State 50: Singlet-A 5.9287 eV 209.12 nm f=0.0193

198 ->216 0.50384

198 ->217 -0.13866

199 ->217 0.27821

207 ->218 -0.14192

211 ->218 -0.11008

Excited State 51: Singlet-A 5.9363 eV 208.86 nm f=0.0673

198 ->216 -0.16567

202 ->216 -0.17860

202 ->217 0.53654

204 ->216 0.12782

204 ->217 -0.14596

206 ->219 -0.13354

211 ->218 -0.11851

Excited State 52: Singlet-A 5.9443 eV 208.58 nm f=0.1732

202 ->217 0.23530

206 ->219 0.16006

211 ->218 0.31166

212 ->219 0.17684

212 ->220 0.31737

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S27

214 ->220 -0.18881

214 ->221 0.18097

Excited State 53: Singlet-A 5.9672 eV 207.78 nm f=0.0017

200 ->217 -0.14717

201 ->216 -0.21432

201 ->217 0.42451

203 ->219 0.10374

205 ->217 -0.15067

208 ->219 0.10815

210 ->218 -0.10474

211 ->220 0.10159

213 ->221 -0.23259

214 ->222 0.11772

Excited State 54: Singlet-A 5.9701 eV 207.67 nm f=0.0004

210 ->219 0.58702

210 ->220 0.20073

211 ->218 -0.23511

Excited State 55: Singlet-A 5.9717 eV 207.62 nm f=0.0007

201 ->216 0.11215

201 ->217 -0.26698

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S28

207 ->220 0.11101

208 ->220 -0.13402

210 ->218 0.27061

211 ->219 -0.23693

211 ->220 0.11107

212 ->218 0.13695

213 ->221 -0.11762

213 ->223 0.15711

214 ->222 0.19498

214 ->224 0.15495

Excited State 56: Singlet-A 5.9783 eV 207.39 nm f=0.0003

200 ->217 0.15875

201 ->217 0.24638

207 ->219 0.10373

208 ->219 -0.20906

210 ->218 0.44316

211 ->220 -0.17251

214 ->224 0.12461

Excited State 57: Singlet-A 5.9866 eV 207.10 nm f=0.0065

200 ->217 -0.11365

208 ->219 0.33185

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S29

208 ->220 -0.22323

208 ->221 -0.11869

209 ->218 -0.25846

210 ->218 0.21964

213 ->223 -0.14205

214 ->222 -0.15964

215 ->223 0.21507

Excited State 58: Singlet-A 5.9887 eV 207.03 nm f=0.0068

206 ->219 -0.11482

208 ->218 -0.28902

209 ->216 -0.11139

209 ->219 0.44828

209 ->220 -0.29174

209 ->221 -0.17918

210 ->219 -0.12868

211 ->218 -0.12020

Excited State 59: Singlet-A 5.9910 eV 206.95 nm f=0.0001

207 ->219 -0.35973

208 ->219 0.20481

210 ->218 0.12883

211 ->219 0.40873

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S30

212 ->218 0.10321

214 ->222 0.19118

214 ->224 0.12637

Excited State 60: Singlet-A 5.9971 eV 206.74 nm f=0.0040

206 ->219 0.14047

207 ->218 -0.27289

209 ->219 0.16367

209 ->220 -0.10104

210 ->219 0.27524

210 ->220 -0.10805

211 ->218 0.32211

212 ->220 -0.21529

212 ->221 0.10353

214 ->220 0.12164

214 ->223 0.21722

Excited State 61: Singlet-A 6.0058 eV 206.44 nm f=0.0325

199 ->216 -0.12066

205 ->218 0.13009

206 ->221 -0.10362

207 ->218 0.11877

212 ->221 0.45260

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S31

213 ->222 -0.13381

214 ->221 0.26345

214 ->225 0.14162

Excited State 62: Singlet-A 6.0059 eV 206.44 nm f=0.0163

207 ->219 0.11942

210 ->218 -0.22362

212 ->218 0.13942

213 ->223 -0.30846

214 ->222 0.24944

214 ->224 0.15383

215 ->223 0.39316

Excited State 63: Singlet-A 6.0150 eV 206.12 nm f=0.0004

200 ->217 0.11089

201 ->217 0.14816

203 ->221 -0.12116

205 ->219 -0.10328

205 ->220 0.12685

205 ->221 0.19495

207 ->221 0.12206

209 ->218 -0.16159

210 ->218 -0.16918

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S32

213 ->221 0.29741

213 ->223 0.13766

214 ->222 0.14737

214 ->224 0.19571

215 ->223 -0.15351

Excited State 64: Singlet-A 6.0194 eV 205.97 nm f=0.0047

200 ->217 0.29853

203 ->219 -0.16298

205 ->221 -0.13069

207 ->219 0.27928

207 ->220 -0.12474

209 ->218 -0.16759

211 ->219 0.10803

211 ->220 -0.17200

213 ->221 -0.21824

215 ->223 -0.18658

Excited State 65: Singlet-A 6.0204 eV 205.94 nm f=0.0539

206 ->219 0.11661

207 ->218 0.28498

208 ->218 -0.17690

210 ->219 -0.11171

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S33

212 ->220 -0.19001

212 ->223 -0.20568

214 ->220 0.10906

214 ->223 0.44717

Excited State 66: Singlet-A 6.0366 eV 205.39 nm f=0.0081

206 ->218 -0.19691

206 ->222 0.14553

206 ->224 -0.11868

207 ->220 -0.17802

211 ->220 0.30436

212 ->224 0.16127

214 ->218 0.12367

214 ->222 -0.24398

214 ->224 0.29944

Excited State 67: Singlet-A 6.0423 eV 205.19 nm f=0.0056

198 ->216 0.13523

206 ->219 -0.10045

210 ->220 0.24593

211 ->218 0.13504

213 ->218 0.12223

213 ->224 -0.15193

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S34

215 ->222 0.54573

Excited State 68: Singlet-A 6.0531 eV 204.83 nm f=0.0054

208 ->218 0.10589

210 ->219 -0.15528

210 ->220 0.56834

211 ->218 0.10761

215 ->222 -0.19326

Excited State 69: Singlet-A 6.0540 eV 204.80 nm f=0.0019

203 ->219 -0.12021

206 ->218 0.11790

207 ->220 -0.24333

208 ->220 0.11692

209 ->218 -0.11358

210 ->218 0.19656

211 ->220 0.34650

212 ->224 -0.10808

213 ->223 -0.13119

214 ->222 0.18032

214 ->224 -0.21621

215 ->223 -0.10980

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S35

Excited State 70: Singlet-A 6.0714 eV 204.21 nm f=0.0012

205 ->219 -0.12746

208 ->219 0.24213

208 ->220 -0.14197

208 ->221 -0.14033

209 ->218 0.54080

209 ->222 0.10731

Excited State 71: Singlet-A 6.0759 eV 204.06 nm f=0.0121

207 ->218 0.34135

208 ->218 0.46176

208 ->222 0.10961

209 ->219 0.21185

209 ->220 -0.12551

209 ->221 -0.12028

212 ->221 -0.15163

Excited State 72: Singlet-A 6.0909 eV 203.56 nm f=0.0066

203 ->219 -0.26638

204 ->218 0.10329

205 ->220 0.13481

207 ->220 -0.22922

213 ->223 0.37865

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S36

215 ->220 -0.11924

215 ->223 0.21249

215 ->225 -0.22195

Excited State 73: Singlet-A 6.0928 eV 203.49 nm f=0.0160

198 ->216 -0.11011

203 ->218 0.25708

205 ->218 -0.29211

206 ->219 0.32137

206 ->220 -0.22678

207 ->222 -0.10436

215 ->222 0.13567

Excited State 74: Singlet-A 6.0936 eV 203.46 nm f=0.0006

203 ->219 0.31345

204 ->218 -0.21199

205 ->219 0.35226

205 ->220 -0.11045

207 ->219 0.18011

207 ->220 -0.20254

208 ->219 0.10189

209 ->218 0.13741

213 ->223 0.17004

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S37

Excited State 75: Singlet-A 6.1001 eV 203.25 nm f=0.0011

203 ->218 -0.21314

204 ->219 0.32282

204 ->220 -0.14312

205 ->218 -0.10875

207 ->218 -0.18262

208 ->218 0.24085

213 ->222 -0.30300

215 ->224 0.22508

Excited State 76: Singlet-A 6.1088 eV 202.96 nm f=0.1009

202 ->219 0.10682

203 ->218 -0.15504

204 ->219 0.37388

204 ->220 -0.13729

205 ->218 -0.18861

212 ->221 0.12295

213 ->222 0.33018

215 ->224 -0.20544

Excited State 77: Singlet-A 6.1220 eV 202.52 nm f=0.0029

203 ->218 0.20966

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S38

205 ->218 -0.29200

206 ->219 -0.10252

206 ->220 0.47805

206 ->221 -0.16192

207 ->218 0.10647

Excited State 78: Singlet-A 6.1270 eV 202.36 nm f=0.0065

203 ->219 -0.21541

205 ->219 0.14576

205 ->220 -0.12010

206 ->218 0.37243

206 ->226 0.14032

207 ->219 -0.13585

207 ->220 0.14575

212 ->218 0.12322

212 ->222 0.19832

212 ->226 0.15488

214 ->218 0.11088

214 ->226 0.17206

Excited State 79: Singlet-A 6.1351 eV 202.09 nm f=0.0258

198 ->217 -0.13526

202 ->219 0.11230

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S39

203 ->218 0.22561

204 ->219 0.30215

205 ->218 0.24097

206 ->219 0.15517

207 ->218 0.10991

208 ->218 -0.14650

212 ->221 -0.14393

212 ->223 0.18716

213 ->222 -0.18267

214 ->225 -0.13783

Excited State 80: Singlet-A 6.1432 eV 201.82 nm f=0.0023

203 ->219 -0.25013

205 ->219 0.32021

205 ->220 -0.20030

206 ->218 -0.22055

207 ->220 0.17729

208 ->220 -0.11620

212 ->222 -0.16481

212 ->226 -0.11116

214 ->226 -0.12233

Excited State 81: Singlet-A 6.1543 eV 201.46 nm f=0.0000

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S40

202 ->218 0.15809

203 ->219 0.22797

203 ->220 0.14866

204 ->218 0.56401

205 ->219 0.13705

Excited State 82: Singlet-A 6.1621 eV 201.20 nm f=0.0341

198 ->216 0.10677

198 ->217 0.13201

199 ->217 -0.17113

203 ->218 0.33570

204 ->219 0.21555

205 ->218 0.22143

212 ->223 -0.22913

213 ->222 0.19230

214 ->225 0.15058

215 ->224 0.12647

Excited State 83: Singlet-A 6.1848 eV 200.46 nm f=0.0004

198 ->216 0.16904

198 ->217 0.23024

199 ->217 -0.20746

203 ->218 0.13350

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S41

205 ->218 -0.14032

206 ->220 -0.18429

212 ->221 0.10604

212 ->223 0.29941

212 ->227 -0.10955

214 ->225 -0.17303

215 ->224 0.17233

215 ->226 0.11012

Excited State 84: Singlet-A 6.1988 eV 200.01 nm f=0.0065

198 ->216 -0.18164

198 ->217 0.12179

198 ->219 -0.10629

199 ->216 -0.30529

199 ->217 0.41984

199 ->219 -0.13928

215 ->224 0.15590

Excited State 85: Singlet-A 6.2029 eV 199.88 nm f=0.0017

203 ->220 0.43608

204 ->218 -0.19983

205 ->220 0.12902

207 ->219 -0.12402

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S42

208 ->219 0.11649

208 ->220 0.15268

211 ->219 -0.10778

211 ->223 0.10609

211 ->227 -0.11209

212 ->222 -0.10844

215 ->225 0.10307

215 ->227 -0.10936

Excited State 86: Singlet-A 6.2200 eV 199.33 nm f=0.0006

202 ->219 0.27215

202 ->220 0.11861

203 ->218 -0.11963

204 ->220 0.56179

Excited State 87: Singlet-A 6.2215 eV 199.28 nm f=0.0012

200 ->219 -0.11645

203 ->220 0.33213

204 ->218 -0.11122

207 ->219 0.15798

207 ->220 0.12734

208 ->221 0.14000

211 ->227 0.10911

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S43

212 ->222 0.14485

214 ->224 0.12331

214 ->229 0.12033

215 ->225 -0.21593

215 ->227 0.13059

Excited State 88: Singlet-A 6.2341 eV 198.88 nm f=0.0007

200 ->219 -0.16687

201 ->219 -0.15163

203 ->220 -0.14745

205 ->219 -0.11759

205 ->220 -0.19485

208 ->219 0.26002

208 ->220 0.28297

208 ->221 0.23423

209 ->219 -0.15897

209 ->220 -0.17044

209 ->221 -0.12030

Excited State 89: Singlet-A 6.2349 eV 198.85 nm f=0.0008

208 ->219 0.11333

208 ->220 0.12305

208 ->221 0.10112

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S44

209 ->219 0.38625

209 ->220 0.41390

209 ->221 0.28956

Excited State 90: Singlet-A 6.2440 eV 198.56 nm f=0.0026

198 ->217 0.40752

202 ->219 0.13190

202 ->220 -0.11084

205 ->218 0.14722

206 ->219 0.13035

206 ->223 -0.10234

206 ->227 0.10531

212 ->228 0.11156

214 ->225 -0.21655

214 ->227 0.12019

215 ->226 -0.11145

Excited State 91: Singlet-A 6.2490 eV 198.41 nm f=0.0143

206 ->218 -0.17314

206 ->222 -0.18512

206 ->226 -0.18325

212 ->222 0.28985

212 ->226 -0.19155

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S45

213 ->225 0.10995

214 ->222 0.18660

214 ->224 0.10364

214 ->229 0.19922

215 ->225 0.26177

Excited State 92: Singlet-A 6.2594 eV 198.08 nm f=0.0012

198 ->217 -0.10661

200 ->218 -0.17163

201 ->218 -0.13724

202 ->219 0.34071

202 ->220 -0.31620

202 ->221 -0.11004

204 ->220 -0.11274

204 ->221 0.16010

213 ->222 0.13984

215 ->224 0.28795

Excited State 93: Singlet-A 6.2690 eV 197.77 nm f=0.0030

200 ->218 -0.20694

201 ->218 0.10006

202 ->219 -0.18688

202 ->220 0.19427

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S46

203 ->218 -0.11695

204 ->220 0.11184

212 ->227 0.11979

213 ->222 0.22840

214 ->228 0.13970

215 ->224 0.33085

Excited State 94: Singlet-A 6.2719 eV 197.68 nm f=0.0070

200 ->219 0.20329

201 ->219 0.25182

201 ->220 -0.13428

202 ->218 -0.19732

205 ->220 0.12098

207 ->219 0.12378

207 ->220 0.23549

208 ->219 0.19357

208 ->220 0.22287

208 ->221 0.12284

215 ->223 0.11051

215 ->225 0.13610

Excited State 95: Singlet-A 6.2811 eV 197.39 nm f=0.0051

201 ->219 -0.23755

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S47

201 ->220 0.20773

202 ->218 0.23186

211 ->223 -0.12276

213 ->223 0.17077

213 ->225 0.14994

213 ->227 0.10840

215 ->223 0.17907

215 ->225 0.29882

Excited State 96: Singlet-A 6.2902 eV 197.11 nm f=0.0860

198 ->217 0.23416

203 ->218 0.12004

205 ->218 -0.18291

212 ->221 -0.15390

212 ->228 -0.15102

213 ->229 0.12380

214 ->225 0.20922

214 ->227 -0.19845

214 ->228 0.20789

215 ->224 -0.19245

Excited State 97: Singlet-A 6.2986 eV 196.84 nm f=0.0081

200 ->217 0.11865

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S48

200 ->219 0.26906

201 ->219 -0.15592

201 ->220 0.12857

202 ->218 0.21094

203 ->221 -0.11834

205 ->221 -0.10388

207 ->220 0.15129

208 ->219 0.10517

208 ->220 0.16448

208 ->221 -0.10317

212 ->222 0.13344

213 ->223 -0.12619

213 ->225 -0.14626

215 ->221 0.12507

215 ->225 -0.19528

Excited State 98: Singlet-A 6.3109 eV 196.46 nm f=0.0156

201 ->218 -0.14892

213 ->222 -0.12916

213 ->224 0.60830

215 ->222 0.15942

Excited State 99: Singlet-A 6.3229 eV 196.09 nm f=0.0002

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S49

200 ->220 0.14564

201 ->219 0.12433

202 ->218 0.35266

203 ->220 -0.11437

203 ->221 0.14908

204 ->218 -0.10456

205 ->220 0.29641

208 ->220 -0.11111

208 ->221 0.21934

212 ->224 -0.13089

213 ->225 -0.10170

215 ->227 -0.10458

Excited State 100: Singlet-A 6.3301 eV 195.87 nm f=0.0022

209 ->220 -0.38659

209 ->221 0.57440

Excited State 101: Singlet-A 6.3345 eV 195.73 nm f=0.0001

201 ->219 0.21211

201 ->220 -0.19208

202 ->218 0.30789

205 ->219 -0.11546

205 ->220 -0.22656

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S50

205 ->221 0.15915

208 ->220 0.17213

208 ->221 -0.28071

212 ->224 -0.18013

Excited State 102: Singlet-A 6.3443 eV 195.43 nm f=0.0007

200 ->219 -0.22203

200 ->220 0.13724

202 ->218 -0.10835

203 ->219 -0.10747

205 ->219 0.17574

205 ->220 0.12976

207 ->220 0.10596

207 ->221 -0.14861

208 ->220 0.18634

208 ->221 -0.21114

211 ->221 0.43307

Excited State 103: Singlet-A 6.3535 eV 195.14 nm f=0.0026

200 ->219 0.10235

205 ->220 -0.14199

208 ->220 -0.15685

208 ->221 0.35418

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S51

211 ->220 0.12581

211 ->221 0.44196

Excited State 104: Singlet-A 6.3579 eV 195.01 nm f=0.0002

210 ->221 0.67468

210 ->225 0.12093

Excited State 105: Singlet-A 6.3654 eV 194.78 nm f=0.0087

201 ->218 0.41595

206 ->223 0.10548

212 ->223 -0.29843

212 ->225 -0.13343

214 ->225 -0.32438

Excited State 106: Singlet-A 6.3675 eV 194.71 nm f=0.0023

198 ->218 -0.10713

200 ->219 -0.12946

201 ->218 -0.11528

202 ->218 0.20662

205 ->221 0.11998

206 ->224 -0.10593

212 ->224 0.45821

212 ->229 0.10878

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S52

214 ->224 -0.22007

214 ->229 -0.16477

Excited State 107: Singlet-A 6.3682 eV 194.69 nm f=0.0177

200 ->218 0.13735

201 ->218 0.41321

206 ->223 -0.10520

212 ->223 0.27008

212 ->224 0.12525

212 ->225 0.12960

213 ->224 0.16640

214 ->225 0.16987

Excited State 108: Singlet-A 6.3780 eV 194.39 nm f=0.0001

199 ->218 -0.14041

200 ->219 -0.16982

205 ->220 -0.10466

205 ->221 0.12041

207 ->221 0.29013

212 ->222 0.27405

212 ->229 0.14745

213 ->225 -0.12496

213 ->227 0.12789

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S53

213 ->228 -0.11361

214 ->222 -0.15385

214 ->224 0.12098

214 ->229 -0.21171

215 ->228 0.10858

Excited State 109: Singlet-A 6.3961 eV 193.84 nm f=0.0018

199 ->218 -0.12517

203 ->221 0.10305

207 ->221 -0.19134

212 ->222 0.21812

212 ->229 0.14750

213 ->225 0.36731

213 ->227 -0.14976

214 ->222 -0.11976

214 ->229 -0.21565

215 ->225 -0.17178

215 ->228 -0.11966

Excited State 110: Singlet-A 6.4109 eV 193.40 nm f=0.0001

200 ->219 -0.10492

200 ->221 0.15782

201 ->219 0.12401

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S54

201 ->221 -0.11641

205 ->221 -0.23365

207 ->221 0.34340

213 ->225 0.32750

215 ->225 -0.12324

Excited State 111: Singlet-A 6.4246 eV 192.98 nm f=0.0977

198 ->217 -0.12960

198 ->219 -0.14667

199 ->219 0.17737

200 ->218 0.42213

201 ->218 -0.10589

213 ->222 0.11142

214 ->225 -0.16750

214 ->227 -0.13243

214 ->228 0.11297

215 ->226 -0.15008

Excited State 112: Singlet-A 6.4253 eV 192.96 nm f=0.0039

200 ->220 -0.20230

201 ->219 -0.17100

203 ->221 0.13699

203 ->223 0.14384

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S55

205 ->219 0.10931

205 ->221 0.36052

205 ->223 -0.20397

207 ->223 -0.17673

213 ->225 0.11807

213 ->227 0.10436

213 ->228 -0.15888

215 ->227 -0.12809

Excited State 113: Singlet-A 6.4459 eV 192.35 nm f=0.0002

202 ->219 -0.35210

202 ->220 -0.14230

204 ->219 0.18549

204 ->221 0.51660

Excited State 114: Singlet-A 6.4633 eV 191.83 nm f=0.0044

211 ->218 0.12256

211 ->222 0.49140

213 ->226 -0.20755

215 ->226 -0.37386

Excited State 115: Singlet-A 6.4717 eV 191.58 nm f=0.0020

206 ->219 -0.11673

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S56

206 ->220 0.15428

206 ->221 0.60692

206 ->225 0.11733

212 ->221 0.13776

Excited State 116: Singlet-A 6.4762 eV 191.44 nm f=0.0000

201 ->219 -0.24567

203 ->221 0.43946

205 ->223 0.14784

207 ->221 0.20733

207 ->223 0.19310

215 ->227 0.12623

Excited State 117: Singlet-A 6.4885 eV 191.08 nm f=0.0000

199 ->218 0.10668

210 ->222 0.64347

210 ->224 -0.11961

Excited State 118: Singlet-A 6.4951 eV 190.89 nm f=0.0044

200 ->220 0.18640

201 ->220 0.13263

205 ->221 0.12080

205 ->223 0.23396

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S57

207 ->223 0.21283

208 ->223 0.29896

209 ->222 -0.11223

213 ->225 0.21328

213 ->228 -0.15731

215 ->225 -0.10736

215 ->227 -0.21874

Excited State 119: Singlet-A 6.5010 eV 190.72 nm f=0.0016

208 ->222 -0.21215

209 ->223 0.61569

211 ->222 -0.11611

Excited State 120: Singlet-A 6.5055 eV 190.58 nm f=0.0003

200 ->220 -0.28129

201 ->219 -0.13309

201 ->220 -0.23838

203 ->221 -0.14983

205 ->220 0.18586

207 ->223 0.17796

208 ->223 0.34136

209 ->222 -0.14599

215 ->227 0.12124

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S58

Excited State 121: Singlet-A 6.5076 eV 190.52 nm f=0.0167

205 ->222 -0.10305

207 ->222 0.37087

207 ->226 0.10192

208 ->222 -0.16102

209 ->223 -0.24321

211 ->222 -0.30548

211 ->226 0.11542

213 ->226 -0.10272

215 ->226 -0.23016

Excited State 122: Singlet-A 6.5081 eV 190.51 nm f=0.0025

199 ->218 0.29339

200 ->220 0.12217

201 ->219 0.10810

201 ->220 0.13238

203 ->221 0.11837

203 ->223 0.12025

205 ->220 -0.10844

205 ->223 -0.12356

206 ->222 0.20951

207 ->221 0.11207

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S59

208 ->223 0.20372

210 ->222 -0.15047

212 ->222 0.11717

212 ->224 -0.10491

212 ->226 -0.13266

214 ->226 -0.22962

Excited State 123: Singlet-A 6.5116 eV 190.40 nm f=0.0000

199 ->218 -0.20495

203 ->221 0.12771

203 ->223 0.13430

205 ->223 -0.17796

206 ->222 -0.19999

208 ->223 0.35056

209 ->222 -0.10849

211 ->223 -0.10481

212 ->226 0.12648

213 ->225 -0.13249

214 ->226 0.19820

Excited State 124: Singlet-A 6.5153 eV 190.30 nm f=0.0013

199 ->219 0.10264

202 ->219 0.20598

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S60

202 ->220 0.40663

202 ->221 0.16651

204 ->220 -0.17732

204 ->221 0.34203

204 ->223 0.11377

212 ->225 0.13976

Excited State 125: Singlet-A 6.5222 eV 190.10 nm f=0.0101

202 ->220 -0.10805

204 ->221 -0.11554

207 ->222 0.10818

212 ->225 0.53880

214 ->225 -0.26028

Excited State 126: Singlet-A 6.5277 eV 189.94 nm f=0.0022

198 ->218 -0.16037

199 ->218 0.43719

206 ->222 -0.26182

206 ->224 0.10292

206 ->226 -0.11450

212 ->224 -0.12155

212 ->226 0.17143

214 ->226 0.21362

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S61

214 ->229 -0.16581

Excited State 127: Singlet-A 6.5345 eV 189.74 nm f=0.0014

200 ->220 0.10301

207 ->223 -0.11992

209 ->222 -0.11521

211 ->223 0.44138

211 ->225 -0.17870

211 ->227 -0.11044

213 ->227 0.17737

215 ->227 0.28473

215 ->228 0.17126

Excited State 128: Singlet-A 6.5419 eV 189.52 nm f=0.0001

208 ->223 0.24554

209 ->218 -0.13087

209 ->222 0.59194

209 ->224 0.19930

Excited State 129: Singlet-A 6.5429 eV 189.49 nm f=0.0023

199 ->216 -0.10685

199 ->219 0.33070

199 ->220 -0.24570

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S62

199 ->221 -0.17720

200 ->218 -0.15670

202 ->220 -0.13827

207 ->222 -0.13365

207 ->224 -0.10959

210 ->223 -0.28348

Excited State 130: Singlet-A 6.5516 eV 189.24 nm f=0.0084

199 ->219 0.10849

208 ->222 -0.42331

208 ->224 -0.13308

209 ->223 -0.11533

210 ->223 0.43003

210 ->225 -0.15421

Excited State 131: Singlet-A 6.5536 eV 189.18 nm f=0.0050

199 ->219 0.13474

200 ->218 -0.14820

208 ->222 0.39507

208 ->224 0.14497

209 ->223 0.10936

210 ->223 0.37563

210 ->225 -0.15760

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S63

215 ->226 -0.10918

Excited State 132: Singlet-A 6.5591 eV 189.03 nm f=0.0294

198 ->219 0.47724

198 ->220 0.10241

199 ->220 -0.19884

199 ->221 -0.12837

200 ->218 0.20673

200 ->224 0.11827

203 ->224 -0.11500

206 ->223 0.11133

207 ->224 0.13593

Excited State 133: Singlet-A 6.5640 eV 188.89 nm f=0.0029

200 ->220 0.36968

201 ->219 -0.20147

201 ->220 -0.14375

201 ->221 -0.33969

203 ->221 -0.21038

205 ->223 -0.16376

Excited State 134: Singlet-A 6.5758 eV 188.55 nm f=0.0034

200 ->220 0.10614

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S64

201 ->220 0.12900

205 ->223 -0.24317

207 ->223 0.36062

207 ->225 -0.13395

207 ->227 -0.14527

208 ->223 -0.10881

211 ->223 -0.23137

211 ->227 -0.13782

215 ->227 0.22268

215 ->228 0.10724

Excited State 135: Singlet-A 6.5772 eV 188.51 nm f=0.0322

199 ->219 0.20265

202 ->221 0.12149

203 ->222 -0.11825

205 ->222 0.17970

205 ->224 0.12431

207 ->222 0.39221

211 ->222 0.12619

211 ->226 -0.12290

212 ->225 -0.11390

214 ->227 0.22105

215 ->226 0.18044

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S65

Excited State 136: Singlet-A 6.5902 eV 188.13 nm f=0.0105

202 ->220 -0.24118

202 ->221 0.58417

204 ->220 0.14400

204 ->223 0.14770

204 ->225 0.11464

Excited State 137: Singlet-A 6.5958 eV 187.98 nm f=0.0075

198 ->218 0.59833

199 ->218 0.18989

199 ->222 0.13369

212 ->224 0.13329

Excited State 138: Singlet-A 6.6142 eV 187.45 nm f=0.0360

198 ->219 -0.18040

203 ->222 0.15937

206 ->223 0.25934

206 ->227 -0.21048

212 ->227 0.20815

214 ->227 0.34594

214 ->228 0.25684

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S66

Excited State 139: Singlet-A 6.6152 eV 187.42 nm f=0.0000

200 ->219 -0.13870

200 ->220 -0.17466

200 ->221 0.18717

201 ->220 0.38757

201 ->221 -0.32527

203 ->220 -0.13338

203 ->225 -0.11214

205 ->221 0.14358

213 ->227 -0.10450

215 ->228 -0.10842

Excited State 140: Singlet-A 6.6295 eV 187.02 nm f=0.0012

200 ->219 0.13693

200 ->223 -0.11943

201 ->220 -0.13097

201 ->221 -0.11272

203 ->223 0.42538

203 ->225 -0.15987

205 ->223 0.33211

211 ->225 0.13128

215 ->227 0.10871

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S67

Excited State 141: Singlet-A 6.6361 eV 186.83 nm f=0.0477

203 ->222 0.12891

205 ->222 0.55722

205 ->224 0.11044

207 ->222 -0.11048

211 ->226 0.13643

215 ->226 -0.11797

Excited State 142: Singlet-A 6.6524 eV 186.37 nm f=0.0024

203 ->222 0.56281

204 ->223 0.19061

206 ->223 -0.11187

207 ->222 0.15995

211 ->224 -0.12072

211 ->226 -0.11353

Excited State 143: Singlet-A 6.6531 eV 186.36 nm f=0.0139

198 ->220 -0.16339

202 ->221 -0.15900

203 ->222 -0.16482

204 ->223 0.56474

Excited State 144: Singlet-A 6.6581 eV 186.21 nm f=0.0009

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S68

200 ->221 0.22683

201 ->221 0.14004

202 ->222 0.11507

203 ->223 0.10679

204 ->222 0.54898

206 ->222 0.10759

211 ->225 -0.10706

Excited State 145: Singlet-A 6.6643 eV 186.04 nm f=0.0001

200 ->219 -0.14182

200 ->220 0.13175

200 ->221 0.36439

200 ->223 0.10236

201 ->221 0.28229

204 ->222 -0.33669

Excited State 146: Singlet-A 6.6661 eV 185.99 nm f=0.0051

198 ->219 -0.11402

198 ->220 0.50663

199 ->220 -0.20681

199 ->221 0.11146

204 ->223 0.20649

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S69

Excited State 147: Singlet-A 6.6714 eV 185.84 nm f=0.0031

201 ->221 0.10449

203 ->223 -0.10638

207 ->225 -0.10467

210 ->224 -0.33053

211 ->221 -0.12908

211 ->223 0.16069

211 ->225 0.50815

Excited State 148: Singlet-A 6.6831 eV 185.52 nm f=0.0037

203 ->222 -0.11178

207 ->224 0.20484

208 ->224 -0.10064

210 ->223 0.10382

210 ->225 0.43827

211 ->224 -0.41332

Excited State 149: Singlet-A 6.6964 eV 185.15 nm f=0.0016

203 ->223 -0.12801

204 ->222 0.12204

206 ->222 -0.32087

206 ->224 0.11784

206 ->226 0.42700

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S70

207 ->225 0.10088

214 ->226 -0.29016

Excited State 150: Singlet-A 6.6999 eV 185.05 nm f=0.0005

200 ->223 -0.10095

201 ->221 0.12558

203 ->223 -0.17077

206 ->222 0.13421

206 ->226 -0.15712

207 ->225 0.21805

208 ->225 -0.11455

210 ->224 0.42945

211 ->225 0.20813

Orbital Coefficients of Atoms corresponding to Absorption Band of CP 1

Orbital transitions: 204→219; 213→222

204(HOMO-11)

17 N 1S -0.01967

2S 0.04127

2PX 0.25705

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S71

2PY -0.01542

2PZ -0.00070

3S 0.05905

3PX 0.22121

3PY -0.01560

3PZ 0.00038

4D 0 0.00186

4D+1 0.00048

4D-1 -0.00048

4D+2 -0.00454

4D-2 0.00000

18 N 1S -0.01959

2S 0.04110

2PX 0.25605

2PY 0.01536

2PZ -0.00067

3S 0.05880

3PX 0.22036

3PY 0.01553

3PZ 0.00041

4D 0 0.00185

4D+1 0.00048

4D-1 0.00048

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S72

4D+2 -0.00452

4D-2 0.00000

……

219(LUMO+3)

7 N 1S -0.00002

2S 0.00005

2PX 0.00013

2PY 0.22116

2PZ 0.00027

3S 0.00004

3PX 0.00024

3PY 0.30589

3PZ 0.00031

4D 0 -0.00001

4D+1 0.00001

4D-1 -0.00421

4D+2 0.00000

4D-2 0.01324

26 C 1S -0.00001

2S 0.00001

2PX -0.00016

2PY -0.34579

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S73

2PZ -0.00033

3S 0.00036

3PX -0.00015

3PY -0.43817

3PZ -0.00050

4D 0 -0.00002

4D+1 0.00001

4D-1 -0.00722

4D+2 0.00002

4D-2 0.02022

......

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S74

213→222

213(HOMO-2)

3 S 1S -0.00236

2S 0.01099

2PX -0.05179

2PY 0.00000

2PZ -0.10873

3S -0.02417

3PX 0.13548

3PY 0.00000

3PZ 0.28651

4S -0.03031

4PX 0.08599

4PY 0.00000

4PZ 0.19991

5D 0 -0.00011

5D+1 0.01018

5D-1 0.00000

5D+2 0.00314

5D-2 0.00000

5 S 1S 0.00114

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S75

2S -0.00542

2PX 0.03715

2PY 0.00000

2PZ 0.07188

3S 0.01135

3PX -0.09817

3PY 0.00000

3PZ -0.19010

4S 0.01378

4PX -0.06032

4PY 0.00000

4PZ -0.13051

5D 0 -0.00094

5D+1 -0.00451

5D-1 0.00000

5D+2 -0.00141

5D-2 0.00000

……

222(LUMO+6)

8 N 1S 0.00000

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S76

2S 0.00000

2PX 0.00000

2PY -0.20797

2PZ 0.00000

3S 0.00002

3PX 0.00000

3PY -0.30470

3PZ 0.00001

4D 0 0.00000

4D+1 0.00000

4D-1 0.00486

4D+2 0.00000

4D-2 -0.01392

25 C 1S 0.00000

2S 0.00000

2PX 0.00000

2PY 0.34681

2PZ -0.00001

3S -0.00001

3PX -0.00002

3PY 0.43949

3PZ -0.00001

4D 0 0.00000

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S77

4D+1 0.00000

4D-1 0.00617

4D+2 0.00000

4D-2 -0.01670

......

3. CP 2 B3LYP/LanL2DZ+6-31G* TD-PCM (150 states) in DMF

(dielectric constant = 36.71)

Excitation energies and oscillator strengths:

Excited State 1: Singlet-A 4.5921 eV 270.00 nm f=0.0528

169 ->170 0.67431

Excited State 2: Singlet-A 4.7046 eV 263.54 nm f=0.0328

168 ->170 0.68221

Excited State 3: Singlet-A 4.9122 eV 252.40 nm f=0.0844

165 ->170 -0.31063

166 ->170 0.54909

169 ->171 -0.16995

Excited State 4: Singlet-A 4.9928 eV 248.33 nm f=0.0219

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S78

162 ->170 0.12335

163 ->170 0.15392

164 ->170 -0.20849

165 ->170 0.26352

166 ->170 0.18787

167 ->170 0.48517

169 ->171 -0.17544

Excited State 5: Singlet-A 5.0647 eV 244.80 nm f=0.0087

161 ->170 0.18589

162 ->170 0.13553

163 ->170 -0.14697

164 ->170 0.10050

165 ->170 -0.25342

167 ->170 0.34857

169 ->171 0.41303

169 ->172 -0.12496

Excited State 6: Singlet-A 5.0892 eV 243.62 nm f=0.0356

162 ->170 0.39355

164 ->170 -0.12571

165 ->170 0.30058

166 ->170 0.16436

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S79

167 ->170 -0.28424

169 ->171 0.24656

169 ->172 -0.13366

Excited State 7: Singlet-A 5.1578 eV 240.38 nm f=0.0063

158 ->170 -0.10008

162 ->170 0.37872

163 ->170 0.27301

164 ->170 0.10388

165 ->170 -0.19022

166 ->170 -0.28942

169 ->171 -0.20347

169 ->172 -0.18363

Excited State 8: Singlet-A 5.1604 eV 240.26 nm f=0.0039

161 ->170 0.12304

162 ->170 0.24597

166 ->170 -0.10066

169 ->172 0.59744

Excited State 9: Singlet-A 5.2036 eV 238.27 nm f=0.0232

156 ->170 -0.11165

161 ->170 -0.15806

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S80

163 ->170 0.26860

164 ->170 0.31327

165 ->170 0.12549

168 ->171 -0.25289

168 ->172 0.22214

169 ->171 0.25636

169 ->172 0.17355

Excited State 10: Singlet-A 5.2074 eV 238.09 nm f=0.0107

161 ->170 0.13658

163 ->170 -0.11417

164 ->170 0.51671

165 ->170 0.25607

168 ->171 0.20163

168 ->172 -0.13798

169 ->171 -0.17566

Excited State 11: Singlet-A 5.2383 eV 236.69 nm f=0.0114

161 ->170 -0.11627

163 ->170 0.28329

168 ->171 0.54702

168 ->172 -0.11314

169 ->171 0.19326

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S81

169 ->172 0.10707

Excited State 12: Singlet-A 5.3373 eV 232.30 nm f=0.0011

161 ->170 0.31277

162 ->170 -0.14166

163 ->170 0.38226

168 ->171 -0.20621

168 ->172 -0.33034

Excited State 13: Singlet-A 5.3582 eV 231.39 nm f=0.0148

156 ->170 0.12561

157 ->170 0.10789

161 ->170 0.33799

163 ->170 0.10746

168 ->171 0.13275

168 ->172 0.49997

Excited State 14: Singlet-A 5.4050 eV 229.39 nm f=0.0017

166 ->171 -0.15096

167 ->170 -0.12919

167 ->171 0.32605

167 ->172 0.54808

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S82

Excited State 15: Singlet-A 5.4212 eV 228.70 nm f=0.0052

161 ->170 0.13501

165 ->171 -0.25715

165 ->172 0.11996

166 ->171 0.49612

166 ->172 -0.21682

167 ->172 0.20803

169 ->173 0.10524

Excited State 16: Singlet-A 5.4472 eV 227.61 nm f=0.0095

156 ->170 0.33104

157 ->170 0.25274

158 ->170 0.22537

159 ->170 -0.26144

161 ->170 -0.27860

165 ->172 -0.12701

167 ->172 0.12845

Excited State 17: Singlet-A 5.4650 eV 226.87 nm f=0.0082

161 ->170 -0.11914

164 ->171 -0.19171

165 ->171 0.20298

166 ->171 0.30203

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S83

166 ->172 0.29139

167 ->171 0.32873

167 ->172 -0.10846

169 ->173 0.12676

Excited State 18: Singlet-A 5.4769 eV 226.38 nm f=0.0173

164 ->171 0.11027

165 ->172 0.25315

166 ->172 0.44391

167 ->171 -0.28489

167 ->172 0.21333

169 ->173 -0.12264

169 ->174 0.18668

Excited State 19: Singlet-A 5.5097 eV 225.03 nm f=0.0059

164 ->171 -0.12284

164 ->172 -0.16688

165 ->172 -0.19892

167 ->171 -0.27680

167 ->172 0.12891

169 ->173 0.49828

Excited State 20: Singlet-A 5.5288 eV 224.25 nm f=0.0020

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S84

164 ->171 0.18888

164 ->172 0.27058

165 ->171 0.16166

165 ->172 0.37919

166 ->171 -0.10244

166 ->172 -0.10221

169 ->173 0.33546

Excited State 21: Singlet-A 5.5410 eV 223.76 nm f=0.0015

156 ->170 -0.29208

158 ->170 0.51137

160 ->170 0.11163

162 ->170 0.11562

164 ->171 0.11499

165 ->171 -0.19026

166 ->171 -0.10097

Excited State 22: Singlet-A 5.5480 eV 223.47 nm f=0.0041

157 ->170 -0.31813

158 ->170 0.19631

160 ->170 0.12329

164 ->172 0.32452

165 ->171 0.28105

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S85

165 ->172 -0.13747

166 ->171 0.12092

167 ->171 -0.15947

169 ->174 -0.13021

Excited State 23: Singlet-A 5.5528 eV 223.28 nm f=0.0106

156 ->170 -0.18190

157 ->170 0.12259

158 ->170 0.14416

164 ->171 -0.27573

164 ->172 -0.24141

165 ->171 0.29729

165 ->172 0.20231

166 ->172 -0.24869

167 ->171 -0.11138

169 ->174 0.11670

Excited State 24: Singlet-A 5.5697 eV 222.60 nm f=0.0006

156 ->170 -0.36393

157 ->170 0.42682

160 ->170 -0.18610

164 ->172 0.21029

165 ->172 -0.17523

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S86

167 ->171 -0.12422

Excited State 25: Singlet-A 5.5907 eV 221.77 nm f=0.0390

163 ->171 0.22476

163 ->172 0.24685

165 ->172 -0.20177

169 ->174 0.49713

Excited State 26: Singlet-A 5.6218 eV 220.54 nm f=0.0010

157 ->170 0.18844

158 ->170 -0.14430

160 ->170 0.61396

160 ->171 0.16992

Excited State 27: Singlet-A 5.6446 eV 219.65 nm f=0.0024

159 ->170 -0.23629

163 ->171 0.13187

164 ->171 0.37497

164 ->172 -0.34030

165 ->171 0.20814

168 ->173 -0.10660

169 ->174 -0.15639

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S87

Excited State 28: Singlet-A 5.6534 eV 219.31 nm f=0.0022

156 ->170 0.16705

157 ->170 0.12269

158 ->170 0.17629

159 ->170 0.45926

159 ->171 0.11760

162 ->171 -0.12029

163 ->171 0.25406

164 ->172 -0.12783

168 ->173 -0.13523

169 ->174 -0.12285

Excited State 29: Singlet-A 5.6565 eV 219.19 nm f=0.0060

159 ->170 0.28608

161 ->172 -0.12907

162 ->171 0.35004

163 ->171 -0.26155

164 ->171 0.19140

165 ->171 0.13306

169 ->173 0.10303

Excited State 30: Singlet-A 5.6639 eV 218.90 nm f=0.0066

161 ->171 0.14664

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S88

162 ->171 0.43774

162 ->172 -0.11171

163 ->171 0.12751

163 ->172 0.18042

164 ->171 -0.19253

165 ->171 -0.11433

165 ->172 0.14463

168 ->173 -0.13816

169 ->174 -0.14585

169 ->175 0.15158

Excited State 31: Singlet-A 5.6828 eV 218.17 nm f=0.0096

161 ->171 0.28280

162 ->171 -0.19114

162 ->172 -0.11194

163 ->171 -0.27186

163 ->172 0.38372

165 ->171 0.15865

166 ->171 0.11640

167 ->173 -0.14659

Excited State 32: Singlet-A 5.6949 eV 217.71 nm f=0.0123

161 ->171 0.11706

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S89

161 ->172 0.22431

163 ->171 0.16737

167 ->173 -0.13315

168 ->173 0.50821

168 ->175 0.15001

169 ->175 -0.11754

Excited State 33: Singlet-A 5.7164 eV 216.89 nm f=0.0038

155 ->170 -0.11610

161 ->171 0.10698

161 ->172 0.15340

163 ->171 0.12239

163 ->172 -0.17414

167 ->173 -0.13078

168 ->173 -0.12025

168 ->174 0.47522

168 ->175 -0.16208

169 ->175 -0.24223

Excited State 34: Singlet-A 5.7636 eV 215.12 nm f=0.0160

155 ->170 0.25741

162 ->172 0.31512

163 ->172 0.17369

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S90

166 ->173 0.14126

167 ->173 0.14652

168 ->173 0.13351

168 ->174 0.30873

169 ->175 0.21589

Excited State 35: Singlet-A 5.7719 eV 214.81 nm f=0.0091

155 ->170 -0.13021

162 ->172 0.45277

162 ->174 0.13694

168 ->173 -0.25364

168 ->174 -0.20594

169 ->175 -0.17824

169 ->176 0.11689

Excited State 36: Singlet-A 5.8004 eV 213.75 nm f=0.0058

161 ->171 -0.24590

161 ->172 0.14043

162 ->171 0.11276

162 ->172 -0.11395

163 ->172 0.28189

166 ->173 -0.19180

167 ->173 0.32766

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S91

169 ->174 -0.11913

169 ->175 -0.29285

Excited State 37: Singlet-A 5.8074 eV 213.49 nm f=0.0025

155 ->170 0.42376

161 ->172 0.28031

162 ->171 0.11403

163 ->171 -0.14526

164 ->173 0.15675

167 ->173 -0.13746

168 ->173 -0.12267

169 ->175 -0.12231

Excited State 38: Singlet-A 5.8198 eV 213.04 nm f=0.0019

155 ->170 0.22849

156 ->171 0.18552

159 ->171 -0.14415

161 ->171 0.35087

161 ->172 -0.15908

163 ->171 0.13560

167 ->173 0.25203

168 ->175 0.14441

169 ->175 -0.22362

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S92

Excited State 39: Singlet-A 5.8441 eV 212.15 nm f=0.0070

155 ->170 -0.14391

159 ->171 0.22436

159 ->172 0.12078

161 ->171 0.16715

161 ->172 0.28213

163 ->172 -0.10471

167 ->173 0.36402

169 ->174 0.11487

169 ->175 0.19231

Excited State 40: Singlet-A 5.8486 eV 211.99 nm f=0.0117

156 ->171 0.15025

157 ->171 0.10932

158 ->171 0.13824

161 ->171 -0.10369

161 ->172 0.16212

162 ->172 -0.12478

163 ->171 -0.12727

164 ->173 -0.16246

166 ->173 0.36499

166 ->174 -0.18316

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S93

168 ->175 0.18307

169 ->175 -0.14855

169 ->176 -0.17055

Excited State 41: Singlet-A 5.8616 eV 211.52 nm f=0.0015

158 ->171 0.13330

158 ->172 0.10576

159 ->171 0.45714

159 ->172 0.32726

161 ->172 -0.21095

Excited State 42: Singlet-A 5.8758 eV 211.01 nm f=0.0055

156 ->171 0.15138

156 ->172 0.16606

157 ->171 0.16012

157 ->172 0.10913

158 ->171 0.15623

161 ->172 0.12621

163 ->172 -0.11699

164 ->173 -0.13268

164 ->174 -0.10946

165 ->174 0.16740

166 ->173 -0.11839

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S94

167 ->174 0.35853

168 ->174 -0.10903

168 ->175 -0.10187

168 ->176 0.11513

Excited State 43: Singlet-A 5.8791 eV 210.89 nm f=0.0056

156 ->171 -0.13031

157 ->171 -0.11379

158 ->171 -0.10996

161 ->171 0.10278

164 ->173 0.18096

164 ->174 -0.10929

165 ->173 -0.16318

165 ->174 0.13859

166 ->173 0.28609

166 ->174 -0.23991

167 ->173 0.16766

168 ->175 -0.19404

169 ->175 -0.12278

169 ->177 -0.10543

Excited State 44: Singlet-A 5.8871 eV 210.60 nm f=0.0024

157 ->171 0.13926

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S95

159 ->172 0.11074

160 ->170 -0.14028

160 ->171 0.53690

160 ->172 0.28340

160 ->176 0.11498

Excited State 45: Singlet-A 5.8953 eV 210.31 nm f=0.0030

155 ->170 0.14619

161 ->171 -0.16217

163 ->174 0.16602

164 ->173 -0.12481

164 ->174 0.15258

166 ->173 0.12152

167 ->174 0.11858

169 ->176 0.42108

169 ->177 -0.10751

Excited State 46: Singlet-A 5.9135 eV 209.66 nm f=0.0093

155 ->170 0.11333

156 ->172 0.13328

160 ->171 0.10542

164 ->173 -0.11256

165 ->173 0.50207

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S96

166 ->173 0.14066

166 ->175 -0.10589

168 ->175 -0.17890

169 ->175 -0.10016

Excited State 47: Singlet-A 5.9242 eV 209.29 nm f=0.0020

156 ->172 -0.13325

157 ->171 0.16384

157 ->172 -0.12134

160 ->171 -0.15163

164 ->173 0.22818

164 ->174 -0.20417

166 ->173 0.25724

166 ->174 0.32325

Excited State 48: Singlet-A 5.9277 eV 209.16 nm f=0.0070

156 ->171 -0.14187

156 ->172 0.12743

158 ->171 0.50389

158 ->172 -0.12136

167 ->174 -0.22700

169 ->176 0.18075

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S97

Excited State 49: Singlet-A 5.9331 eV 208.97 nm f=0.0102

156 ->171 -0.14361

158 ->171 0.19532

164 ->173 0.27011

164 ->175 -0.10043

165 ->173 0.22862

166 ->174 -0.11704

167 ->174 0.31419

168 ->175 0.19742

168 ->176 -0.11074

169 ->176 -0.12397

Excited State 50: Singlet-A 5.9361 eV 208.86 nm f=0.0245

156 ->172 0.14743

157 ->172 0.11814

158 ->171 -0.14174

158 ->172 0.13423

159 ->172 -0.12425

162 ->172 -0.10209

163 ->174 -0.16309

164 ->174 -0.18415

165 ->174 0.18021

168 ->174 0.12609

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S98

168 ->175 0.39306

169 ->176 0.10717

Excited State 51: Singlet-A 5.9486 eV 208.43 nm f=0.0087

157 ->171 -0.27807

157 ->172 0.11569

158 ->171 0.10096

160 ->171 0.14921

161 ->171 0.10108

164 ->173 -0.11682

165 ->173 -0.24092

165 ->174 -0.11913

166 ->173 0.10244

166 ->174 0.32363

167 ->174 0.15172

169 ->176 -0.20228

Excited State 52: Singlet-A 5.9756 eV 207.48 nm f=0.0045

156 ->171 -0.37762

156 ->172 0.20024

157 ->171 0.46145

159 ->172 -0.10263

165 ->173 -0.11320

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S99

166 ->174 0.10743

Excited State 53: Singlet-A 5.9980 eV 206.71 nm f=0.0202

156 ->171 0.25117

156 ->172 0.12755

157 ->172 0.12413

158 ->172 0.21235

159 ->172 -0.11324

160 ->171 0.11381

160 ->172 -0.18852

164 ->173 0.27076

164 ->174 0.18830

164 ->175 -0.15733

165 ->174 -0.12710

Excited State 54: Singlet-A 6.0120 eV 206.23 nm f=0.0003

156 ->171 0.12480

157 ->172 0.11032

159 ->172 -0.20531

160 ->171 -0.21329

160 ->172 0.52967

164 ->173 0.11532

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S100

Excited State 55: Singlet-A 6.0302 eV 205.60 nm f=0.0109

160 ->172 -0.13763

161 ->173 0.10173

163 ->174 0.25188

163 ->175 -0.18014

164 ->174 -0.10824

164 ->175 0.11043

165 ->174 0.17529

166 ->175 -0.11407

167 ->174 -0.18302

167 ->175 -0.14838

169 ->177 0.22157

Excited State 56: Singlet-A 6.0341 eV 205.47 nm f=0.0029

156 ->172 0.10641

157 ->171 -0.13610

157 ->172 0.16526

158 ->172 0.17391

159 ->171 -0.30014

159 ->172 0.41475

160 ->171 -0.10850

160 ->172 0.13090

163 ->173 -0.12614

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S101

165 ->174 0.12096

Excited State 57: Singlet-A 6.0413 eV 205.23 nm f=0.0048

158 ->172 0.31270

159 ->171 -0.10618

162 ->172 0.13339

162 ->173 -0.12025

163 ->173 0.22463

163 ->174 -0.11847

164 ->174 -0.10415

165 ->174 -0.22062

165 ->175 0.14582

166 ->174 -0.22104

166 ->175 -0.17299

Excited State 58: Singlet-A 6.0577 eV 204.67 nm f=0.0042

156 ->172 0.32144

158 ->171 -0.11059

158 ->172 -0.30181

159 ->172 0.13952

163 ->173 0.32523

Excited State 59: Singlet-A 6.0619 eV 204.53 nm f=0.0033

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S102

158 ->172 -0.13559

163 ->173 -0.15408

165 ->174 -0.10844

168 ->175 0.16948

168 ->176 0.55684

Excited State 60: Singlet-A 6.0634 eV 204.48 nm f=0.0090

157 ->172 -0.21101

162 ->173 -0.10110

163 ->173 0.24539

164 ->174 0.18659

164 ->175 -0.11647

165 ->174 0.31354

166 ->175 -0.19424

167 ->175 0.17088

168 ->176 0.12879

Excited State 61: Singlet-A 6.0758 eV 204.06 nm f=0.0015

157 ->172 -0.22189

158 ->171 0.11185

158 ->172 0.29985

160 ->172 0.11048

162 ->174 -0.12290

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S103

163 ->173 0.14934

163 ->174 0.18409

166 ->175 0.27939

166 ->176 -0.11560

Excited State 62: Singlet-A 6.0831 eV 203.82 nm f=0.0083

156 ->171 -0.11370

156 ->172 -0.31600

157 ->172 0.46017

160 ->172 -0.10277

163 ->173 0.18725

164 ->174 0.11862

168 ->176 0.11112

Excited State 63: Singlet-A 6.0984 eV 203.31 nm f=0.0100

154 ->170 -0.10416

161 ->173 0.25217

163 ->174 -0.24947

164 ->173 0.11636

164 ->174 0.26692

164 ->175 0.13094

165 ->175 -0.19807

167 ->175 -0.11862

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S104

167 ->176 -0.11376

169 ->177 0.16398

Excited State 64: Singlet-A 6.1200 eV 202.59 nm f=0.0065

155 ->172 -0.13630

165 ->175 -0.13545

165 ->176 0.13619

165 ->177 -0.12030

165 ->178 -0.14656

166 ->176 0.10624

166 ->177 -0.10266

166 ->178 -0.10183

167 ->174 0.15160

167 ->175 0.13071

167 ->176 0.17688

167 ->180 -0.10233

167 ->181 -0.12924

169 ->178 0.18690

169 ->179 -0.13007

169 ->181 0.12464

Excited State 65: Singlet-A 6.1291 eV 202.29 nm f=0.0082

161 ->173 0.10847

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S105

162 ->174 -0.15676

162 ->175 0.12441

164 ->173 -0.10348

164 ->174 -0.10962

164 ->175 -0.10980

167 ->175 0.29825

169 ->176 0.11955

169 ->177 0.37205

Excited State 66: Singlet-A 6.1419 eV 201.87 nm f=0.0107

155 ->171 -0.12988

163 ->173 0.19841

165 ->174 -0.11266

165 ->175 -0.15604

166 ->175 0.12909

167 ->176 0.21934

169 ->176 0.13954

169 ->177 0.10535

169 ->178 -0.20134

169 ->179 0.29554

Excited State 67: Singlet-A 6.1614 eV 201.23 nm f=0.0258

154 ->170 -0.19346

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S106

161 ->173 -0.13536

161 ->174 0.16440

162 ->173 0.26973

164 ->173 -0.11986

164 ->175 -0.10482

166 ->176 0.19485

167 ->175 -0.21787

169 ->178 0.20385

169 ->179 0.11399

Excited State 68: Singlet-A 6.1649 eV 201.11 nm f=0.0154

162 ->173 0.33198

162 ->175 0.14911

166 ->175 -0.18479

166 ->177 -0.13066

167 ->175 0.11383

168 ->177 0.24575

168 ->178 -0.10956

169 ->177 -0.17895

169 ->179 0.16833

Excited State 69: Singlet-A 6.1751 eV 200.78 nm f=0.0022

154 ->170 -0.16079

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S107

161 ->173 0.24477

162 ->173 -0.13744

162 ->174 0.20642

162 ->175 -0.18020

162 ->176 0.11889

163 ->174 0.10091

163 ->175 -0.12519

165 ->174 -0.12392

165 ->175 -0.11466

166 ->175 0.15273

169 ->179 0.14737

Excited State 70: Singlet-A 6.1829 eV 200.53 nm f=0.0115

154 ->170 0.29675

161 ->174 0.25111

162 ->174 0.10385

165 ->175 -0.13629

167 ->175 0.20765

167 ->176 -0.13597

168 ->178 0.10038

169 ->177 -0.15115

169 ->178 0.10823

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S108

Excited State 71: Singlet-A 6.1868 eV 200.40 nm f=0.0310

154 ->170 -0.22472

161 ->173 0.30116

162 ->173 0.22922

162 ->174 0.14058

165 ->175 0.15719

165 ->178 0.10644

167 ->176 0.16371

168 ->177 -0.16081

168 ->178 0.10536

168 ->179 -0.12071

168 ->183 -0.10067

Excited State 72: Singlet-A 6.2013 eV 199.93 nm f=0.0120

154 ->170 0.33348

161 ->173 0.27003

161 ->174 -0.22920

162 ->173 0.11512

164 ->175 -0.11055

166 ->176 0.16623

167 ->175 -0.15784

168 ->177 -0.10409

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S109

Excited State 73: Singlet-A 6.2094 eV 199.67 nm f=0.0049

153 ->170 0.11409

154 ->170 0.17443

162 ->172 -0.11905

162 ->174 0.38020

165 ->175 0.18034

168 ->177 0.22504

169 ->177 0.20613

169 ->179 -0.10095

Excited State 74: Singlet-A 6.2139 eV 199.53 nm f=0.0019

162 ->174 -0.19748

164 ->175 0.18175

164 ->178 0.10104

165 ->175 0.15640

165 ->176 -0.17671

166 ->175 0.25731

166 ->176 0.19056

167 ->175 0.12236

167 ->178 -0.11674

169 ->178 0.11706

169 ->179 0.16976

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S110

Excited State 75: Singlet-A 6.2209 eV 199.30 nm f=0.0092

156 ->172 -0.11537

161 ->173 0.18999

161 ->174 0.21096

162 ->173 -0.19913

163 ->173 -0.11410

163 ->174 -0.16618

164 ->174 0.11501

164 ->175 -0.15763

164 ->178 -0.10481

165 ->174 0.10046

165 ->175 0.19473

167 ->175 -0.10685

167 ->176 0.14781

168 ->177 0.13739

169 ->177 -0.10086

Excited State 76: Singlet-A 6.2480 eV 198.44 nm f=0.0123

156 ->173 0.13362

159 ->173 -0.14967

161 ->174 0.13922

162 ->173 0.10979

162 ->175 -0.15407

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S111

162 ->176 0.10422

163 ->175 -0.16398

164 ->174 0.17378

164 ->175 0.11418

166 ->176 -0.12411

167 ->176 0.18360

168 ->177 -0.13741

168 ->179 0.16071

169 ->177 0.10989

169 ->178 0.11908

169 ->179 -0.13395

Excited State 77: Singlet-A 6.2734 eV 197.63 nm f=0.0086

155 ->171 0.26207

155 ->172 -0.12061

161 ->174 0.10752

162 ->174 -0.23362

162 ->175 -0.10321

162 ->177 -0.10149

163 ->174 -0.11824

164 ->176 -0.16986

166 ->176 0.14165

167 ->177 0.11129

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S112

168 ->177 0.22921

169 ->178 -0.14402

Excited State 78: Singlet-A 6.2864 eV 197.23 nm f=0.0067

155 ->171 0.20091

155 ->172 0.13086

162 ->174 0.12594

162 ->175 0.12007

162 ->176 -0.10127

163 ->174 -0.12913

166 ->176 0.26096

168 ->177 -0.15860

168 ->179 0.24275

169 ->178 -0.24619

Excited State 79: Singlet-A 6.2922 eV 197.04 nm f=0.0073

155 ->171 0.20098

155 ->172 -0.19215

156 ->173 -0.13080

157 ->173 -0.10566

159 ->173 0.19972

160 ->173 -0.12908

162 ->175 0.14564

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S113

165 ->175 -0.13449

165 ->176 -0.16531

166 ->175 -0.16288

167 ->176 0.17328

167 ->177 0.10163

169 ->179 0.12022

Excited State 80: Singlet-A 6.2996 eV 196.81 nm f=0.0005

160 ->173 0.61641

160 ->174 -0.10955

166 ->176 -0.11379

Excited State 81: Singlet-A 6.3057 eV 196.62 nm f=0.0117

156 ->173 -0.15477

158 ->173 0.10485

159 ->173 0.38416

160 ->173 -0.10628

162 ->173 0.13370

164 ->175 0.11463

164 ->176 0.11527

167 ->176 -0.15366

169 ->178 -0.17300

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S114

Excited State 82: Singlet-A 6.3084 eV 196.54 nm f=0.0128

155 ->171 -0.15909

156 ->174 0.13919

159 ->173 0.28468

159 ->174 -0.13574

163 ->175 0.10845

164 ->174 -0.10881

164 ->175 -0.13090

164 ->176 -0.12047

168 ->177 -0.15874

168 ->179 0.23727

169 ->178 0.21647

Excited State 83: Singlet-A 6.3132 eV 196.39 nm f=0.0033

155 ->171 0.20674

155 ->172 -0.12704

159 ->173 -0.16212

160 ->173 -0.12589

164 ->176 -0.10500

165 ->175 0.18279

165 ->176 0.31076

166 ->176 -0.19570

168 ->177 -0.16466

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S115

169 ->179 0.17133

Excited State 84: Singlet-A 6.3224 eV 196.10 nm f=0.0117

153 ->170 -0.12591

155 ->171 0.15154

156 ->173 0.34629

157 ->173 0.27810

158 ->173 0.21630

159 ->173 0.28151

162 ->173 -0.10822

165 ->176 0.11062

168 ->179 -0.10420

Excited State 85: Singlet-A 6.3393 eV 195.58 nm f=0.0041

153 ->170 0.10946

155 ->171 -0.19131

155 ->172 0.11147

158 ->173 -0.17647

162 ->175 0.11826

163 ->175 -0.12568

164 ->176 -0.15875

165 ->176 0.17607

166 ->176 0.26625

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S116

167 ->178 0.11498

168 ->179 -0.16505

169 ->178 0.12418

169 ->179 -0.16773

Excited State 86: Singlet-A 6.3563 eV 195.06 nm f=0.0082

155 ->172 0.19551

156 ->174 -0.11466

158 ->173 0.12932

161 ->174 -0.14536

164 ->175 -0.11021

165 ->175 0.11970

165 ->177 -0.11778

165 ->180 0.13784

166 ->175 0.12843

166 ->176 -0.10959

167 ->175 -0.17359

167 ->176 0.12162

167 ->177 0.21083

167 ->178 0.13298

167 ->180 -0.15639

168 ->178 0.10098

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S117

Excited State 87: Singlet-A 6.3613 eV 194.90 nm f=0.0016

156 ->173 -0.17079

157 ->173 -0.19594

158 ->173 0.53987

158 ->174 -0.11214

159 ->173 -0.14593

160 ->173 0.11344

168 ->179 -0.10013

Excited State 88: Singlet-A 6.3638 eV 194.83 nm f=0.0010

155 ->171 0.24123

155 ->172 0.48695

163 ->174 0.12264

Excited State 89: Singlet-A 6.3729 eV 194.55 nm f=0.0073

161 ->174 0.11479

161 ->175 -0.10570

162 ->175 -0.11692

163 ->174 0.22352

163 ->175 0.32415

164 ->175 0.20979

165 ->175 0.16591

165 ->176 0.10503

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S118

167 ->177 0.10160

Excited State 90: Singlet-A 6.3858 eV 194.16 nm f=0.0098

153 ->170 0.54852

154 ->170 -0.15460

156 ->173 0.18535

Excited State 91: Singlet-A 6.3993 eV 193.75 nm f=0.0071

156 ->174 0.19332

157 ->173 0.23584

157 ->174 0.14632

158 ->174 0.12056

159 ->174 -0.15927

161 ->174 -0.23379

165 ->177 0.10835

167 ->176 -0.21100

167 ->177 0.11407

167 ->180 -0.20649

167 ->181 -0.13177

167 ->184 0.10844

Excited State 92: Singlet-A 6.4033 eV 193.63 nm f=0.0312

156 ->173 -0.26467

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S119

157 ->173 0.27917

161 ->175 -0.18560

166 ->177 -0.10519

167 ->176 0.18639

167 ->180 0.15637

167 ->181 0.11110

169 ->181 -0.15139

Excited State 93: Singlet-A 6.4095 eV 193.44 nm f=0.0104

155 ->171 -0.10082

156 ->173 -0.23770

157 ->173 0.38242

157 ->175 0.10640

161 ->174 0.19926

163 ->176 0.11118

166 ->177 0.12687

169 ->181 0.14881

Excited State 94: Singlet-A 6.4194 eV 193.14 nm f=0.0105

156 ->174 0.16731

157 ->174 0.12278

158 ->174 0.10481

159 ->174 -0.14495

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S120

161 ->175 0.15873

162 ->175 0.15563

164 ->175 0.18353

164 ->176 0.24587

166 ->177 -0.20753

167 ->176 0.12917

167 ->180 0.11843

167 ->181 0.11952

169 ->178 -0.13833

Excited State 95: Singlet-A 6.4381 eV 192.58 nm f=0.0040

156 ->173 0.17977

157 ->174 0.10118

161 ->174 -0.14583

161 ->175 -0.21274

164 ->176 0.23725

166 ->177 0.28228

167 ->176 0.11741

168 ->179 0.13069

169 ->180 -0.11678

Excited State 96: Singlet-A 6.4522 eV 192.16 nm f=0.0238

158 ->174 -0.11783

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S121

161 ->175 0.27531

162 ->175 -0.18740

163 ->175 -0.17501

164 ->176 0.18210

165 ->176 0.13483

166 ->177 0.14414

167 ->177 0.21134

168 ->177 0.11577

Excited State 97: Singlet-A 6.4580 eV 191.98 nm f=0.0145

162 ->175 0.10267

163 ->175 0.15988

164 ->175 -0.15623

164 ->176 0.26618

164 ->178 0.14194

165 ->176 0.29371

165 ->177 0.21349

166 ->178 0.11519

167 ->177 0.12372

168 ->177 -0.10837

Excited State 98: Singlet-A 6.4650 eV 191.78 nm f=0.0038

156 ->174 -0.15815

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S122

157 ->174 -0.13084

158 ->174 0.53288

159 ->174 -0.11366

160 ->174 0.13749

169 ->180 0.17404

169 ->181 -0.10616

Excited State 99: Singlet-A 6.4739 eV 191.51 nm f=0.0444

157 ->174 0.17471

158 ->174 -0.17092

163 ->176 0.10850

164 ->175 -0.12964

168 ->177 0.11887

168 ->178 0.21861

168 ->179 0.10787

169 ->180 0.41879

Excited State 100: Singlet-A 6.4854 eV 191.17 nm f=0.0017

156 ->174 -0.11122

157 ->174 -0.18174

159 ->174 0.11275

163 ->176 -0.14083

165 ->177 0.20896

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S123

165 ->178 0.16557

166 ->179 0.11631

168 ->177 0.13170

168 ->178 0.30800

168 ->179 0.17778

169 ->180 -0.10119

169 ->181 0.21925

Excited State 101: Singlet-A 6.4936 eV 190.93 nm f=0.0106

156 ->174 0.24570

157 ->174 -0.23501

160 ->174 0.25276

163 ->176 0.30080

166 ->179 -0.10772

167 ->177 -0.11096

168 ->178 0.17771

169 ->180 -0.10306

169 ->181 -0.11182

Excited State 102: Singlet-A 6.4964 eV 190.85 nm f=0.0192

156 ->174 -0.27861

157 ->174 0.29599

158 ->174 0.10663

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S124

160 ->174 -0.17329

161 ->175 0.13004

162 ->175 0.10428

162 ->176 0.12037

166 ->179 -0.10649

168 ->178 0.17888

169 ->180 -0.18904

169 ->181 -0.10125

169 ->183 -0.11980

Excited State 103: Singlet-A 6.5068 eV 190.55 nm f=0.0098

160 ->174 -0.12268

161 ->175 -0.12645

161 ->176 -0.10996

162 ->175 -0.12384

163 ->176 0.33805

164 ->176 0.10765

165 ->178 0.10821

166 ->177 -0.13127

166 ->178 -0.11894

167 ->177 -0.14031

167 ->179 -0.10466

168 ->178 -0.11208

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S125

168 ->185 -0.11352

169 ->180 -0.10370

169 ->181 0.15266

169 ->185 0.14697

Excited State 104: Singlet-A 6.5115 eV 190.41 nm f=0.0005

156 ->174 -0.18311

157 ->174 0.24555

158 ->174 -0.14065

160 ->174 0.50174

168 ->178 -0.10211

Excited State 105: Singlet-A 6.5157 eV 190.29 nm f=0.0092

157 ->174 -0.18417

160 ->174 -0.10543

162 ->175 0.21177

162 ->176 0.22274

163 ->176 -0.15694

165 ->179 -0.12267

166 ->179 0.13094

168 ->178 -0.20493

168 ->179 0.11534

168 ->185 -0.10299

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S126

169 ->185 0.11018

169 ->186 0.10471

Excited State 106: Singlet-A 6.5240 eV 190.04 nm f=0.0041

156 ->174 0.22829

157 ->174 0.16107

158 ->174 0.16184

159 ->172 0.11026

159 ->174 0.54003

160 ->174 0.11970

169 ->181 -0.10904

Excited State 107: Singlet-A 6.5266 eV 189.97 nm f=0.0178

160 ->174 0.14924

162 ->175 -0.12439

162 ->176 0.14578

162 ->179 -0.10572

163 ->176 -0.13293

164 ->176 0.20079

165 ->177 -0.11697

166 ->177 0.11277

166 ->179 -0.17950

167 ->177 -0.10117

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S127

167 ->178 0.14150

167 ->179 -0.14023

169 ->181 0.24475

169 ->182 0.11817

169 ->183 -0.13859

Excited State 108: Singlet-A 6.5422 eV 189.51 nm f=0.0018

156 ->175 -0.22167

157 ->175 -0.14498

158 ->175 -0.10470

159 ->175 0.14665

161 ->175 -0.11541

162 ->176 0.28535

162 ->177 -0.10301

163 ->176 0.12831

163 ->178 0.10263

164 ->176 0.10739

165 ->179 0.11469

167 ->179 0.15369

Excited State 109: Singlet-A 6.5516 eV 189.24 nm f=0.0054

156 ->174 0.13683

156 ->175 0.12607

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S128

161 ->175 -0.12068

162 ->176 0.11033

164 ->176 -0.10633

165 ->178 -0.14704

166 ->177 0.15737

166 ->178 0.13924

167 ->177 0.17336

167 ->178 -0.20502

169 ->179 0.10612

169 ->181 0.22828

169 ->185 0.14165

Excited State 110: Singlet-A 6.5756 eV 188.55 nm f=0.0244

156 ->175 0.12898

162 ->176 0.33823

162 ->178 0.10141

162 ->179 -0.11004

164 ->178 -0.13407

165 ->178 0.12164

166 ->178 -0.19020

166 ->179 -0.11375

168 ->179 -0.11411

168 ->180 0.10028

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S129

168 ->185 0.12907

169 ->182 -0.12645

Excited State 111: Singlet-A 6.5852 eV 188.28 nm f=0.0024

155 ->173 0.10567

163 ->176 0.13740

164 ->177 -0.15715

165 ->179 -0.12812

166 ->181 -0.10074

167 ->177 0.18890

168 ->179 0.11980

168 ->181 -0.15621

168 ->187 0.10977

169 ->180 0.11830

169 ->182 0.11092

169 ->183 -0.15212

169 ->185 -0.16963

169 ->186 0.15430

Excited State 112: Singlet-A 6.5974 eV 187.93 nm f=0.0154

155 ->173 -0.12088

161 ->176 0.22471

163 ->175 -0.13401

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S130

163 ->179 -0.10644

164 ->177 0.20465

165 ->177 -0.11635

165 ->178 0.10383

166 ->177 -0.16507

167 ->178 -0.17483

167 ->179 0.13112

168 ->178 -0.14693

168 ->179 0.11294

168 ->183 -0.12632

169 ->181 0.12632

169 ->182 -0.14670

Excited State 113: Singlet-A 6.6020 eV 187.80 nm f=0.0393

155 ->173 0.10603

161 ->176 0.39098

161 ->177 -0.13457

163 ->178 -0.10013

165 ->177 0.12497

167 ->177 -0.10590

168 ->178 0.10698

168 ->183 0.15660

169 ->180 -0.11465

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S131

169 ->182 0.10877

169 ->186 0.10289

Excited State 114: Singlet-A 6.6115 eV 187.53 nm f=0.0069

161 ->176 -0.13124

162 ->175 -0.12147

163 ->175 0.10009

163 ->176 -0.15740

164 ->177 0.11602

164 ->178 -0.12513

165 ->177 -0.11728

165 ->178 0.19322

166 ->177 -0.15974

167 ->177 0.10281

167 ->178 -0.10784

167 ->179 0.14315

168 ->185 -0.17412

169 ->182 0.25574

Excited State 115: Singlet-A 6.6333 eV 186.91 nm f=0.0110

161 ->176 0.27388

162 ->176 -0.13661

162 ->179 0.12453

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S132

163 ->176 0.12974

166 ->177 0.18041

166 ->178 -0.13983

166 ->186 -0.11992

167 ->177 0.14382

169 ->182 0.19253

169 ->183 -0.17527

169 ->186 -0.16257

Excited State 116: Singlet-A 6.6371 eV 186.80 nm f=0.0251

155 ->173 -0.17568

157 ->175 -0.12450

158 ->175 -0.10054

159 ->175 0.11328

161 ->175 0.12698

162 ->179 -0.11152

165 ->179 -0.14491

166 ->179 0.13948

167 ->178 -0.14446

168 ->185 0.11531

169 ->180 -0.11498

169 ->181 -0.21717

169 ->182 0.26047

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S133

169 ->187 -0.16080

Excited State 117: Singlet-A 6.6527 eV 186.37 nm f=0.0134

155 ->173 0.36988

155 ->174 -0.15494

161 ->176 -0.12362

163 ->177 0.12024

164 ->177 0.11358

165 ->177 -0.15665

165 ->179 -0.10903

166 ->178 0.13869

168 ->179 -0.10910

168 ->183 0.11961

169 ->182 -0.10586

Excited State 118: Singlet-A 6.6638 eV 186.06 nm f=0.0064

155 ->173 0.33154

158 ->175 -0.27031

159 ->175 0.18071

160 ->175 -0.12088

165 ->179 0.10779

166 ->178 -0.12830

167 ->179 -0.11701

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S134

168 ->180 -0.15563

168 ->181 0.10449

168 ->182 0.12003

Excited State 119: Singlet-A 6.6714 eV 185.84 nm f=0.0038

155 ->173 -0.10109

156 ->175 -0.15888

157 ->175 -0.26529

158 ->175 0.34454

160 ->175 0.10194

161 ->176 -0.12627

163 ->178 -0.10170

164 ->177 0.14889

165 ->179 0.10435

166 ->178 -0.18126

168 ->180 -0.12564

168 ->181 0.10717

Excited State 120: Singlet-A 6.6765 eV 185.70 nm f=0.0119

155 ->173 0.24868

158 ->175 0.26515

159 ->175 -0.17522

160 ->175 0.21860

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S135

162 ->177 0.13562

163 ->175 0.10819

168 ->183 -0.11850

169 ->182 0.17316

169 ->183 0.10687

169 ->184 -0.13275

Excited State 121: Singlet-A 6.6773 eV 185.68 nm f=0.0083

158 ->175 -0.23544

159 ->175 -0.10286

160 ->175 0.11632

160 ->176 0.13255

164 ->177 0.20771

168 ->181 0.34840

169 ->182 0.11640

169 ->186 0.13714

Excited State 122: Singlet-A 6.6870 eV 185.41 nm f=0.0019

158 ->175 -0.20496

159 ->175 -0.16459

159 ->176 -0.21906

160 ->175 0.28042

160 ->176 0.20995

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S136

165 ->177 0.10199

166 ->178 -0.16994

168 ->181 -0.19691

Excited State 123: Singlet-A 6.6941 eV 185.21 nm f=0.0042

156 ->175 -0.29375

157 ->175 0.40942

157 ->176 -0.10496

164 ->177 0.21804

166 ->178 -0.14805

Excited State 124: Singlet-A 6.7020 eV 185.00 nm f=0.0421

154 ->170 -0.11488

154 ->171 0.17603

154 ->172 0.23427

156 ->175 0.13183

157 ->175 -0.16471

160 ->175 -0.17338

160 ->176 -0.17189

164 ->177 0.26416

164 ->178 -0.11741

164 ->179 0.11008

165 ->178 -0.12432

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S137

168 ->180 0.11324

168 ->181 -0.10613

169 ->184 -0.10718

Excited State 125: Singlet-A 6.7076 eV 184.84 nm f=0.0034

154 ->172 0.11004

156 ->176 -0.26035

157 ->176 -0.14236

158 ->176 -0.17533

159 ->175 0.13805

159 ->176 0.27567

160 ->175 0.25835

160 ->176 0.17745

161 ->176 0.10686

167 ->179 -0.12106

168 ->180 0.11825

168 ->181 -0.11833

Excited State 126: Singlet-A 6.7155 eV 184.62 nm f=0.0027

153 ->171 -0.12531

154 ->172 -0.14858

155 ->173 0.12259

156 ->175 0.19007

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S138

157 ->176 0.10692

158 ->175 0.10535

159 ->175 0.24188

159 ->176 0.17317

160 ->175 0.10014

164 ->177 0.11734

165 ->177 0.10392

166 ->181 -0.10565

167 ->179 0.12926

168 ->180 -0.10921

169 ->184 0.13439

Excited State 127: Singlet-A 6.7173 eV 184.57 nm f=0.0066

153 ->172 0.10518

154 ->171 0.16289

154 ->172 0.29642

156 ->175 -0.14968

159 ->176 -0.13197

161 ->177 0.10152

163 ->177 -0.10962

167 ->179 -0.16853

168 ->181 0.15186

169 ->183 0.11033

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S139

169 ->184 0.20117

Excited State 128: Singlet-A 6.7214 eV 184.46 nm f=0.0006

154 ->171 0.14578

154 ->172 0.28476

155 ->173 -0.11626

156 ->176 0.18048

157 ->175 0.22522

157 ->176 0.16469

158 ->176 0.16408

159 ->175 0.26850

160 ->175 0.14885

160 ->176 0.14763

Excited State 129: Singlet-A 6.7276 eV 184.29 nm f=0.0033

154 ->172 -0.13166

156 ->176 0.11892

161 ->177 0.10991

163 ->177 -0.10389

166 ->179 -0.10044

167 ->177 0.10791

167 ->179 -0.27314

168 ->180 0.38840

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S140

168 ->182 0.13472

Excited State 130: Singlet-A 6.7344 eV 184.11 nm f=0.0107

153 ->171 -0.10431

153 ->172 0.10748

156 ->175 -0.12745

163 ->177 -0.13017

165 ->181 0.12366

166 ->178 -0.11183

167 ->177 -0.13051

167 ->179 0.27839

168 ->180 0.26891

168 ->181 0.10631

168 ->182 0.15877

169 ->183 -0.26752

Excited State 131: Singlet-A 6.7472 eV 183.76 nm f=0.0018

153 ->171 0.11095

156 ->175 0.20907

156 ->178 -0.11449

157 ->175 -0.12410

161 ->175 -0.14538

163 ->177 0.18799

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S141

164 ->178 0.12441

164 ->179 -0.10055

164 ->180 -0.12213

166 ->178 -0.19953

166 ->179 -0.11355

167 ->182 0.10126

169 ->184 0.15959

Excited State 132: Singlet-A 6.7608 eV 183.39 nm f=0.0107

153 ->171 0.11968

154 ->170 -0.10406

154 ->171 0.48755

154 ->172 -0.37023

163 ->177 -0.10933

Excited State 133: Singlet-A 6.7680 eV 183.19 nm f=0.0092

155 ->174 0.16233

162 ->177 0.16241

163 ->177 0.34606

166 ->178 0.13273

166 ->179 0.11232

167 ->178 0.12117

168 ->180 0.16106

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S142

168 ->182 0.15192

168 ->183 -0.12168

Excited State 134: Singlet-A 6.7691 eV 183.16 nm f=0.0007

153 ->171 -0.18047

158 ->176 0.30691

163 ->177 0.11900

165 ->177 -0.12630

165 ->181 0.11703

166 ->179 0.16551

166 ->181 -0.11815

167 ->179 -0.13805

167 ->181 0.12381

168 ->182 -0.10270

168 ->183 0.10013

169 ->183 -0.10534

169 ->184 -0.21254

Excited State 135: Singlet-A 6.7813 eV 182.83 nm f=0.0013

153 ->171 0.17286

154 ->171 -0.11012

156 ->176 -0.19513

157 ->176 -0.13382

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S143

158 ->176 0.44048

160 ->176 0.17177

163 ->177 -0.20692

167 ->181 -0.10102

169 ->184 0.12753

Excited State 136: Singlet-A 6.7854 eV 182.72 nm f=0.0144

155 ->174 0.14950

157 ->176 0.11918

158 ->176 -0.11893

160 ->176 -0.20055

161 ->177 0.12434

162 ->177 0.18139

163 ->177 -0.13272

164 ->178 0.12032

165 ->177 -0.11957

166 ->179 0.27284

167 ->179 -0.12230

167 ->181 -0.11786

168 ->182 -0.13040

169 ->183 -0.17889

Excited State 137: Singlet-A 6.7901 eV 182.59 nm f=0.0007

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S144

157 ->175 -0.11600

158 ->176 -0.19614

160 ->175 -0.36018

160 ->176 0.46159

Excited State 138: Singlet-A 6.8031 eV 182.25 nm f=0.0027

156 ->176 0.11406

157 ->176 -0.25570

162 ->177 0.37666

162 ->178 -0.15877

162 ->179 0.11839

164 ->177 0.10197

165 ->179 -0.18526

166 ->179 -0.10246

166 ->182 0.10230

168 ->183 0.10648

169 ->187 0.10743

Excited State 139: Singlet-A 6.8092 eV 182.08 nm f=0.0015

153 ->171 -0.16892

155 ->174 0.17771

157 ->176 0.28053

158 ->175 -0.11189

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S145

158 ->176 0.12338

159 ->175 -0.25925

159 ->176 0.33681

166 ->179 -0.10936

168 ->183 0.13453

Excited State 140: Singlet-A 6.8113 eV 182.03 nm f=0.0038

153 ->171 -0.13959

155 ->174 0.33759

156 ->175 0.10739

157 ->176 -0.11762

159 ->175 0.18361

159 ->176 -0.28299

166 ->179 -0.11211

168 ->183 0.15041

169 ->184 0.17699

Excited State 141: Singlet-A 6.8162 eV 181.90 nm f=0.0019

155 ->174 0.11053

156 ->176 0.40210

157 ->176 -0.37234

159 ->175 -0.13558

159 ->176 0.19168

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S146

165 ->179 0.11342

Excited State 142: Singlet-A 6.8238 eV 181.69 nm f=0.0559

153 ->171 -0.11725

155 ->174 -0.12206

161 ->178 0.10253

163 ->178 -0.14834

166 ->180 -0.10510

166 ->181 -0.10146

167 ->178 0.17622

167 ->181 -0.18897

168 ->181 -0.20911

168 ->182 0.30735

169 ->184 -0.12335

Excited State 143: Singlet-A 6.8337 eV 181.43 nm f=0.0304

161 ->177 -0.14615

162 ->177 0.10707

163 ->177 -0.13133

163 ->178 0.14894

165 ->179 0.25213

167 ->178 -0.15263

168 ->181 -0.10213

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S147

168 ->182 0.23618

168 ->183 0.13010

168 ->184 0.11563

169 ->184 0.20775

Excited State 144: Singlet-A 6.8383 eV 181.31 nm f=0.0148

152 ->170 0.11598

153 ->171 0.15755

155 ->174 0.18682

155 ->175 -0.10769

161 ->175 0.10062

161 ->177 -0.15009

162 ->177 -0.14103

163 ->182 -0.16122

164 ->179 -0.12054

166 ->180 -0.13435

166 ->181 -0.17803

167 ->184 0.10945

Excited State 145: Singlet-A 6.8550 eV 180.87 nm f=0.0012

153 ->171 0.32846

156 ->176 0.18871

161 ->177 0.26448

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Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S148

164 ->179 0.14162

165 ->181 0.15977

166 ->181 -0.12225

167 ->180 -0.10492

168 ->183 0.13571

169 ->184 -0.12200

Excited State 146: Singlet-A 6.8699 eV 180.47 nm f=0.0026

161 ->178 0.13661

162 ->177 -0.13406

163 ->178 -0.10414

163 ->179 0.18719

164 ->178 0.11993

164 ->181 0.12077

165 ->179 -0.14354

166 ->180 0.31745

166 ->181 -0.17443

167 ->178 -0.10223

167 ->182 -0.12732

168 ->182 0.13062

168 ->183 -0.16495

Excited State 147: Singlet-A 6.8732 eV 180.39 nm f=0.0066

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S149

161 ->177 -0.20286

163 ->177 -0.14070

163 ->179 -0.20499

164 ->178 0.12817

165 ->180 -0.15082

166 ->180 0.25627

166 ->181 -0.17851

167 ->181 -0.15475

168 ->181 0.15606

168 ->182 -0.18217

Excited State 148: Singlet-A 6.8885 eV 179.99 nm f=0.0312

155 ->174 -0.16707

156 ->177 0.10809

162 ->177 0.10418

163 ->179 0.11758

165 ->179 0.26128

166 ->178 0.11326

167 ->182 -0.11390

168 ->182 -0.10388

168 ->183 -0.11930

169 ->184 0.11185

169 ->186 0.17399

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S150

169 ->187 -0.12169

Excited State 149: Singlet-A 6.8988 eV 179.72 nm f=0.0462

153 ->171 -0.14138

153 ->172 0.12578

156 ->177 -0.10208

161 ->178 0.15533

163 ->178 -0.26428

164 ->177 -0.10879

164 ->179 0.38235

168 ->183 -0.10233

Excited State 150: Singlet-A 6.9051 eV 179.55 nm f=0.0070

161 ->177 -0.19750

161 ->178 0.20703

162 ->177 0.12768

162 ->178 0.15487

163 ->178 -0.13199

164 ->178 -0.14533

164 ->179 -0.12925

164 ->180 0.13109

165 ->178 -0.16625

165 ->181 0.20108

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S151

166 ->181 0.14543

167 ->182 0.12604

168 ->183 -0.13825

169 ->186 0.13215

169 ->187 -0.12494

Orbital Coefficients of Atoms corresponding to Absorption Band of CP 2

Orbital transitions: 156→174; 157→174

156(HOMO-13)

3 S 1S -0.00040

2S 0.00155

2PX 0.06300

2PY -0.03893

2PZ 0.03215

3S -0.00513

3PX -0.16277

3PY 0.10073

3PZ -0.08340

4S 0.00218

4PX -0.11089

4PY 0.06940

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S152

4PZ -0.05753

5D 0 0.00297

5D+1 0.00260

5D-1 -0.00250

5D+2 -0.00375

5D-2 0.00029

4 S 1S 0.00162

2S -0.00759

2PX 0.01829

2PY 0.06499

2PZ -0.02988

3S 0.01615

3PX -0.04709

3PY -0.17002

3PZ 0.07829

4S 0.02012

4PX -0.04715

4PY -0.10041

4PZ 0.04788

5D 0 0.00156

5D+1 0.00357

5D-1 0.00136

5D+2 -0.00080

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S153

5D-2 0.00649

6 S 1S -0.00139

2S 0.00640

2PX -0.04542

2PY 0.00679

2PZ 0.05738

3S -0.01465

3PX 0.11923

3PY -0.01869

3PZ -0.15224

4S -0.01300

4PX 0.07006

4PY -0.02529

4PZ -0.08657

5D 0 -0.00395

5D+1 0.00006

5D-1 -0.00346

5D+2 0.00375

5D-2 0.00383

18 N 1S 0.01723

2S -0.03662

2PX -0.10839

2PY 0.18906

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S154

2PZ -0.06326

3S -0.06161

3PX -0.09778

3PY 0.15501

3PZ -0.05769

4D 0 -0.00304

4D+1 0.00204

4D-1 -0.00043

4D+2 -0.00170

4D-2 -0.00400

20 N 1S -0.01250

2S 0.02939

2PX -0.07823

2PY 0.08877

2PZ -0.15245

3S 0.02371

3PX -0.07121

3PY 0.07057

3PZ -0.12875

4D 0 -0.00241

4D+1 -0.00271

4D-1 0.00065

4D+2 -0.00121

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S155

4D-2 0.00231

……

157(HOMO-12)

9 N 1S -0.00641

2S 0.01409

2PX 0.02607

2PY 0.07795

2PZ 0.15719

3S 0.02328

3PX 0.01670

3PY 0.06458

3PZ 0.14514

4D 0 0.00115

4D+1 -0.00428

4D-1 -0.00068

4D+2 0.00046

4D-2 -0.00142

10 N 1S -0.02500

2S 0.05723

2PX -0.12820

2PY 0.02877

2PZ 0.32297

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S156

3S 0.06058

3PX -0.11041

3PY 0.02026

3PZ 0.27755

4D 0 -0.00588

4D+1 0.00507

4D-1 0.00039

4D+2 -0.00286

4D-2 0.00050

18 N 1S 0.00696

2S -0.01468

2PX -0.03744

2PY 0.07446

2PZ 0.15602

3S -0.02546

3PX -0.03557

3PY 0.06086

3PZ 0.14075

4D 0 -0.00130

4D+1 -0.00490

4D-1 0.00127

4D+2 -0.00086

4D-2 -0.00125

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S157

20 N 1S 0.02500

2S -0.05538

2PX 0.11175

2PY 0.03715

2PZ 0.32630

3S -0.06755

3PX 0.09137

3PY 0.03024

3PZ 0.28385

4D 0 0.00637

4D+1 0.00462

4D-1 0.00053

4D+2 0.00267

4D-2 0.00137

……

174(LUMO+4)

13 N 1S -0.00762

2S 0.02671

2PX 0.05784

2PY -0.03099

2PZ 0.10020

3S -0.03945

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S158

3PX 0.09015

3PY -0.01342

3PZ 0.14368

4D 0 0.00081

4D+1 -0.00066

4D-1 0.00158

4D+2 0.00049

4D-2 0.00025

15 N 1S 0.01571

2S -0.04227

2PX -0.05746

2PY 0.02618

2PZ -0.01519

3S -0.00634

3PX -0.10584

3PY 0.03950

3PZ -0.00728

4D 0 0.00668

4D+1 -0.00065

4D-1 -0.00474

4D+2 -0.00532

4D-2 -0.00088

23 C 1S -0.01142

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S159

2S 0.02149

2PX 0.12652

2PY -0.04667

2PZ 0.08857

3S 0.05297

3PX 0.10115

3PY -0.13342

3PZ 0.22684

4D 0 0.00061

4D+1 0.00748

4D-1 -0.00084

4D+2 -0.00619

4D-2 -0.00360

30 C 1S 0.00450

2S 0.00077

2PX -0.04922

2PY 0.03929

2PZ -0.10274

3S -0.02903

3PX -0.05316

3PY 0.16077

3PZ -0.14039

4D 0 0.00157

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S160

4D+1 0.00421

4D-1 0.01296

4D+2 0.00355

4D-2 0.00808

……

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

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S161

4. CP 3 B3LYP/LanL2DZ+6-31G* TD-PCM (50 states) in DMF

(dielectric constant = 36.71)

Excitation energies and oscillator strengths:

Excited State 1: Singlet-A 4.4642 eV 277.73 nm f=0.0599

243 ->246 0.16600

245 ->246 0.64662

245 ->247 -0.12350

This state for optimization and/or second-order correction.

Total Energy, E(RPA) = -4565.86827983

Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: Singlet-A 4.5930 eV 269.94 nm f=0.0025

244 ->246 0.68067

244 ->247 -0.12717

245 ->246 0.10500

Excited State 3: Singlet-A 4.7480 eV 261.13 nm f=0.0014

243 ->246 -0.12248

245 ->246 0.13083

245 ->247 0.54395

245 ->248 0.33936

245 ->249 -0.12399

Excited State 4: Singlet-A 4.8488 eV 255.70 nm f=0.0053

244 ->247 0.54621

244 ->248 0.28853

245 ->248 0.25499

Excited State 5: Singlet-A 4.8553 eV 255.36 nm f=0.0068

243 ->247 -0.10779

244 ->247 -0.18846

244 ->248 -0.19330

245 ->247 -0.35825

245 ->248 0.49275

Excited State 6: Singlet-A 4.9340 eV 251.28 nm f=0.0325

238 ->246 -0.22447

243 ->246 0.56192

245 ->246 -0.18806

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

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S162

245 ->248 0.18020

Excited State 7: Singlet-A 4.9492 eV 250.51 nm f=0.0007

244 ->247 -0.33512

244 ->248 0.58641

Excited State 8: Singlet-A 5.0036 eV 247.79 nm f=0.1003

237 ->246 0.38485

237 ->247 -0.10630

238 ->246 -0.25261

239 ->246 0.32860

240 ->246 0.15922

241 ->246 -0.24703

Excited State 9: Singlet-A 5.1505 eV 240.72 nm f=0.0028

243 ->247 0.16106

245 ->249 0.60598

245 ->250 -0.17899

245 ->252 0.12895

Excited State 10: Singlet-A 5.2047 eV 238.21 nm f=0.0127

237 ->246 0.18973

238 ->246 0.12451

240 ->246 -0.10135

241 ->247 0.10141

241 ->248 0.10136

242 ->246 0.58300

243 ->246 0.18654

Excited State 11: Singlet-A 5.2194 eV 237.54 nm f=0.0018

237 ->246 0.11661

238 ->246 0.39302

240 ->246 -0.17900

241 ->246 -0.33447

241 ->248 -0.14618

242 ->246 -0.20919

243 ->246 0.19631

Excited State 12: Singlet-A 5.2370 eV 236.75 nm f=0.0017

244 ->247 0.10685

244 ->249 0.58901

244 ->250 -0.27869

244 ->252 0.15893

245 ->250 -0.11233

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S163

Excited State 13: Singlet-A 5.2541 eV 235.98 nm f=0.0162

237 ->246 0.19386

238 ->246 0.22691

239 ->246 0.17332

241 ->246 0.41698

241 ->247 0.13041

241 ->248 0.19297

242 ->246 -0.24079

242 ->247 0.13745

Excited State 14: Singlet-A 5.2842 eV 234.63 nm f=0.0061

243 ->246 0.11243

243 ->247 0.52996

245 ->248 0.10604

245 ->250 0.32360

Excited State 15: Singlet-A 5.3059 eV 233.67 nm f=0.0030

238 ->246 0.12056

240 ->246 0.21286

243 ->247 -0.25429

243 ->248 0.29937

245 ->249 0.14145

245 ->250 0.43608

Excited State 16: Singlet-A 5.3274 eV 232.73 nm f=0.0053

238 ->246 0.20813

239 ->246 -0.15650

240 ->246 0.56962

243 ->247 0.14399

245 ->249 -0.10110

245 ->250 -0.17113

Excited State 17: Singlet-A 5.3576 eV 231.42 nm f=0.0108

225 ->246 -0.12850

230 ->246 0.12364

232 ->246 0.29935

233 ->246 -0.15220

236 ->246 -0.13798

237 ->246 -0.28195

238 ->246 0.12050

239 ->246 0.38338

239 ->247 -0.17039

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S164

Excited State 18: Singlet-A 5.3595 eV 231.34 nm f=0.0095

230 ->246 -0.11237

232 ->246 -0.34230

233 ->246 0.16182

236 ->246 0.19059

237 ->246 -0.19197

237 ->247 0.12242

238 ->246 0.11020

238 ->247 -0.11156

239 ->246 0.35860

241 ->247 -0.16108

Excited State 19: Singlet-A 5.3811 eV 230.41 nm f=0.0036

237 ->247 0.11296

238 ->247 0.10660

243 ->248 0.48401

244 ->249 -0.12697

244 ->250 -0.19454

245 ->249 -0.19037

245 ->250 -0.19646

245 ->251 0.14837

Excited State 20: Singlet-A 5.3967 eV 229.74 nm f=0.0075

232 ->246 0.10139

236 ->246 -0.27279

237 ->246 0.21733

241 ->246 0.30026

241 ->247 -0.28624

241 ->248 -0.21670

242 ->247 -0.20122

242 ->248 -0.16521

Excited State 21: Singlet-A 5.4142 eV 229.00 nm f=0.0055

243 ->248 0.18765

244 ->248 0.10451

244 ->249 0.29334

244 ->250 0.54617

244 ->252 -0.11067

Excited State 22: Singlet-A 5.4323 eV 228.24 nm f=0.0193

232 ->246 0.22812

236 ->246 0.11194

237 ->247 0.24591

237 ->248 -0.11633

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S165

238 ->247 -0.14150

239 ->247 0.25283

241 ->248 0.18541

243 ->248 -0.11966

245 ->251 0.27522

245 ->252 -0.13337

Excited State 23: Singlet-A 5.4457 eV 227.67 nm f=0.0344

232 ->246 -0.18950

238 ->247 0.18019

239 ->247 -0.14127

243 ->248 -0.10758

245 ->251 0.41503

245 ->252 -0.25758

245 ->253 -0.10879

245 ->254 0.11451

Excited State 24: Singlet-A 5.4799 eV 226.25 nm f=0.0017

232 ->246 0.16433

236 ->246 0.50946

237 ->247 -0.10559

238 ->247 0.14631

241 ->246 0.12604

242 ->247 -0.23489

242 ->248 -0.13679

Excited State 25: Singlet-A 5.4856 eV 226.02 nm f=0.0054

232 ->246 0.10223

236 ->246 0.23318

239 ->247 -0.22423

239 ->248 -0.16702

240 ->247 -0.17119

240 ->248 -0.11546

241 ->247 -0.25908

241 ->248 -0.16978

242 ->247 0.32657

242 ->248 0.12797

Excited State 26: Singlet-A 5.5039 eV 225.26 nm f=0.0106

243 ->248 -0.15034

243 ->249 -0.13586

244 ->251 -0.14863

244 ->252 0.16181

245 ->250 0.14287

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S166

245 ->251 0.29538

245 ->252 0.40181

245 ->253 0.14640

Excited State 27: Singlet-A 5.5249 eV 224.41 nm f=0.0014

235 ->246 0.22166

243 ->249 -0.11550

244 ->251 0.41732

244 ->252 -0.28930

244 ->253 -0.15456

244 ->254 0.16434

245 ->252 0.19876

Excited State 28: Singlet-A 5.5393 eV 223.83 nm f=0.0015

237 ->247 0.22179

238 ->247 0.11668

239 ->247 -0.27642

239 ->248 -0.22652

240 ->247 0.33633

240 ->248 0.20087

243 ->248 -0.12302

244 ->251 0.12973

245 ->251 -0.15015

Excited State 29: Singlet-A 5.5443 eV 223.62 nm f=0.0026

225 ->246 0.14460

235 ->246 0.49775

242 ->247 0.22369

242 ->248 -0.18245

244 ->251 -0.21349

245 ->252 -0.11965

Excited State 30: Singlet-A 5.5514 eV 223.34 nm f=0.0024

235 ->246 0.26307

238 ->247 -0.10322

239 ->247 -0.17988

241 ->247 0.14592

241 ->248 -0.10610

242 ->247 -0.34828

242 ->248 0.39714

Excited State 31: Singlet-A 5.5824 eV 222.10 nm f=0.0023

240 ->247 -0.19814

240 ->248 -0.11082

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S167

241 ->248 0.10568

242 ->248 -0.20604

244 ->250 0.13348

244 ->251 0.36559

244 ->252 0.32694

244 ->253 0.26461

Excited State 32: Singlet-A 5.5939 eV 221.64 nm f=0.0085

238 ->247 0.33938

239 ->247 0.17251

240 ->248 0.10260

241 ->247 -0.12140

242 ->248 0.27373

243 ->247 0.10846

243 ->249 0.16037

243 ->250 -0.13297

244 ->252 0.10259

245 ->253 0.31796

Excited State 33: Singlet-A 5.5988 eV 221.45 nm f=0.0184

238 ->247 -0.22173

239 ->247 -0.14840

240 ->247 0.13077

242 ->248 -0.14529

243 ->249 0.27929

244 ->252 -0.11093

244 ->253 -0.10759

245 ->251 0.14307

245 ->253 0.41444

Excited State 34: Singlet-A 5.6108 eV 220.98 nm f=0.0013

237 ->247 -0.20654

238 ->247 -0.20101

239 ->247 0.13143

239 ->248 0.18361

240 ->247 0.32538

241 ->248 -0.26073

242 ->247 0.21129

242 ->248 0.12042

244 ->251 0.21851

244 ->252 0.11351

244 ->253 0.10959

245 ->251 0.10577

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S168

Excited State 35: Singlet-A 5.6307 eV 220.19 nm f=0.0043

225 ->246 0.38098

226 ->246 -0.11444

228 ->246 0.19086

230 ->246 -0.25929

231 ->246 -0.12590

232 ->246 0.14247

235 ->246 -0.28020

241 ->247 0.13048

245 ->252 -0.10300

245 ->253 0.11369

Excited State 36: Singlet-A 5.6568 eV 219.18 nm f=0.0047

227 ->246 0.11239

230 ->246 0.18288

237 ->247 0.26012

237 ->248 0.26488

238 ->247 -0.15741

238 ->248 -0.24328

239 ->248 0.13229

240 ->248 0.26987

241 ->248 -0.12249

241 ->249 -0.11033

Excited State 37: Singlet-A 5.6706 eV 218.64 nm f=0.0035

225 ->246 0.12970

243 ->249 0.44286

243 ->250 -0.18354

245 ->252 0.22870

245 ->253 -0.29642

Excited State 38: Singlet-A 5.6756 eV 218.45 nm f=0.0032

237 ->247 0.23424

239 ->247 0.11072

239 ->248 -0.14834

240 ->248 -0.30564

241 ->247 0.34825

241 ->248 -0.32414

Excited State 39: Singlet-A 5.6839 eV 218.13 nm f=0.0119

227 ->246 -0.14240

228 ->246 -0.16833

230 ->246 -0.23267

231 ->246 0.18098

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S169

233 ->246 -0.16426

237 ->247 0.13684

238 ->248 -0.23483

239 ->248 0.18107

240 ->247 0.13771

240 ->248 -0.20504

244 ->252 -0.17243

244 ->253 0.25466

Excited State 40: Singlet-A 5.6866 eV 218.03 nm f=0.0069

227 ->246 -0.15680

228 ->246 -0.14912

230 ->246 -0.10426

231 ->246 0.14304

233 ->246 -0.10779

237 ->248 -0.22808

239 ->247 0.13918

239 ->248 -0.25141

240 ->247 -0.14211

240 ->248 0.33401

241 ->247 0.17867

241 ->248 -0.11171

Excited State 41: Singlet-A 5.6947 eV 217.72 nm f=0.0009

228 ->246 0.13758

230 ->246 0.17566

233 ->246 0.11801

237 ->247 -0.12084

238 ->248 0.13661

244 ->252 -0.31447

244 ->253 0.46021

Excited State 42: Singlet-A 5.7164 eV 216.89 nm f=0.0010

225 ->246 -0.10880

228 ->246 -0.14754

230 ->246 -0.31107

231 ->246 -0.14080

237 ->248 0.18160

238 ->248 0.32694

240 ->247 -0.17151

243 ->250 -0.27700

Excited State 43: Singlet-A 5.7281 eV 216.45 nm f=0.0038

225 ->246 0.15174

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S170

227 ->246 -0.19176

230 ->246 0.19629

231 ->246 0.36736

233 ->246 -0.11593

237 ->247 0.10130

238 ->248 0.25539

239 ->247 -0.12201

239 ->248 0.21870

243 ->250 -0.11500

Excited State 44: Singlet-A 5.7444 eV 215.84 nm f=0.0017

227 ->246 -0.17842

233 ->246 -0.14904

234 ->246 0.18777

237 ->247 -0.17074

237 ->248 0.36736

239 ->247 0.22224

239 ->248 -0.28192

243 ->250 -0.13244

Excited State 45: Singlet-A 5.7469 eV 215.74 nm f=0.0012

227 ->246 0.11981

232 ->246 -0.10177

233 ->246 -0.22057

234 ->246 0.60649

237 ->248 -0.12901

Excited State 46: Singlet-A 5.7623 eV 215.16 nm f=0.0018

228 ->246 -0.28764

230 ->246 0.10362

232 ->246 0.13711

233 ->246 0.28472

234 ->246 0.17128

242 ->249 0.32983

242 ->250 -0.24685

242 ->252 0.10950

243 ->249 -0.11181

Excited State 47: Singlet-A 5.7637 eV 215.11 nm f=0.0106

228 ->246 0.24451

232 ->246 -0.15832

233 ->246 -0.32281

234 ->246 -0.12696

242 ->249 0.34984

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S171

242 ->250 -0.25936

242 ->252 0.10734

Excited State 48: Singlet-A 5.7693 eV 214.90 nm f=0.0047

225 ->246 0.16867

227 ->246 0.52446

228 ->246 -0.11936

231 ->246 0.34866

Excited State 49: Singlet-A 5.7837 eV 214.37 nm f=0.0054

225 ->246 -0.26688

228 ->246 0.29308

230 ->246 -0.26656

231 ->246 0.32216

232 ->246 0.13393

233 ->246 0.24484

234 ->246 0.14506

Excited State 50: Singlet-A 5.7946 eV 213.96 nm f=0.0016

230 ->247 0.10130

232 ->247 0.38327

232 ->248 -0.14954

233 ->247 -0.18747

236 ->247 -0.31993

238 ->248 -0.15184

243 ->250 -0.21558

Orbital Coefficients of Atoms corresponding to Absorption Band of CP 3 Orbital transitions: 245→251

245(HOMO)

5 S 1S 0.00483

2S -0.02166

2PX 0.09551

2PY -0.02354

2PZ 0.02418

3S 0.05181

3PX -0.25560

3PY 0.06234

3PZ -0.06460

4S 0.04114

4PX -0.14728

4PY 0.05073

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S172

4PZ -0.02822

5D 0 0.00612

5D+1 0.00777

5D-1 -0.00223

5D+2 -0.00718

5D-2 0.00569

6 S 1S 0.00043

2S -0.00116

2PX 0.07747

2PY -0.01778

2PZ 0.01841

3S 0.00761

3PX -0.20344

3PY 0.04670

3PZ -0.04772

4S -0.01888

4PX -0.13961

4PY 0.03603

4PZ -0.02311

5D 0 0.00091

5D+1 0.00097

5D-1 -0.00006

5D+2 -0.00139

5D-2 0.00110

7 S 1S 0.00509

2S -0.02184

2PX -0.13411

2PY 0.02048

2PZ -0.03239

3S 0.05828

3PX 0.35055

3PY -0.05316

3PZ 0.08562

4S 0.03001

4PX 0.25201

4PY -0.04150

4PZ 0.05182

5D 0 0.00596

5D+1 0.00788

5D-1 -0.00138

5D+2 -0.00791

5D-2 0.00607

22 N 1S 0.00273

2S -0.00749

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S173

2PX -0.15492

2PY 0.01419

2PZ -0.07016

3S -0.00942

3PX -0.12608

3PY 0.01379

3PZ -0.04893

4D 0 0.00386

4D+1 0.00587

4D-1 0.00028

4D+2 -0.00075

4D-2 0.00213

24 N 1S 0.00113

2S -0.00391

2PX 0.10900

2PY -0.01752

2PZ 0.05370

3S 0.01383

3PX 0.08682

3PY -0.01476

3PZ 0.04680

4D 0 0.00306

4D+1 0.00357

4D-1 0.00011

4D+2 -0.00049

4D-2 0.00136

……

251(LUMO+5)

21 N 1S 0.00250

2S -0.00679

2PX -0.06585

2PY -0.17062

2PZ -0.01729

3S 0.02121

3PX -0.09981

3PY -0.24099

3PZ -0.01920

4D 0 0.00135

4D+1 0.00026

4D-1 0.00390

4D+2 -0.00062

4D-2 -0.00221

24 N 1S -0.00659

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012

Supplementary Material (ESI) for CrystEngComm This journal is © The Royal Society of Chemistry and

The Centre National de la Recherche Scientifique, 2011

S174

2S 0.01961

2PX 0.10326

2PY 0.05888

2PZ 0.02102

3S 0.04914

3PX 0.13943

3PY 0.08862

3PZ 0.02000

4D 0 -0.00019

4D+1 -0.00368

4D-1 -0.00140

4D+2 0.00134

4D-2 -0.00164

31 C 1S -0.00415

2S 0.01708

2PX -0.14229

2PY -0.07005

2PZ -0.01066

3S 0.00501

3PX -0.25941

3PY -0.09552

3PZ -0.00139

4D 0 0.00426

4D+1 -0.01441

4D-1 -0.00303

4D+2 0.00339

4D-2 -0.00412

32 C 1S -0.00038

2S 0.00730

2PX 0.06845

2PY 0.19364

2PZ 0.02876

3S -0.04809

3PX 0.08185

3PY 0.29219

3PZ 0.08458

4D 0 0.00500

4D+1 0.00402

4D-1 0.01569

4D+2 -0.00332

4D-2 -0.00849

Electronic Supplementary Material (ESI) for CrystEngCommThis journal is © The Royal Society of Chemistry 2012